ditert-butyl 4-[1-[4-[1-[4-acetyl-7-[6-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-[3-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]-7-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]heptanedioate

C95H162O29 — CID 102208421

IUPACditert-butyl 4-[1-[4-[1-[4-acetyl-7-[6-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-[3-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]-7-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]heptanedioate
SMILESCC(=O)C(CCC(=O)OC(C)C(CCC(=O)OC(C)C(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)CCC(=O)OC(C)C(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)CCC(=O)OC(C)C(CCC(=O)OC(C)C(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)CCC(=O)OC(C)C(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C
InChIInChI=1S/C95H162O29/c1-60(96)67(32-46-74(97)111-61(2)68(34-48-76(99)113-63(4)70(38-52-80(103)117-88(8,9)10)39-53-81(104)118-89(11,12)13)35-49-77(100)114-64(5)71(40-54-82(105)119-90(14,15)16)41-55-83(106)120-91(17,18)19)33-47-75(98)112-62(3)69(36-50-78(101)115-65(6)72(42-56-84(107)121-92(20,21)22)43-57-85(108)122-93(23,24)25)37-51-79(102)116-66(7)73(44-58-86(109)123-94(26,27)28)45-59-87(110)124-95(29,30)31/h61-73H,32-59H2,1-31H3
InChIKeyJZZQRMDCHHITEM-UHFFFAOYSA-N
MW1768.31 g/mol
LogP18.14
Rot. Bonds55

About ditert-butyl 4-[1-[4-[1-[4-acetyl-7-[6-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-[3-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]-7-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]heptanedioate

ditert-butyl 4-[1-[4-[1-[4-acetyl-7-[6-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-[3-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]-7-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]heptanedioate (PubChem CID 102208421) has the molecular formula C95H162O29 and a molecular weight of 1768.31 g/mol. Its IUPAC name is ditert-butyl 4-[1-[4-[1-[4-acetyl-7-[6-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-[3-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]-7-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]heptanedioate.

Molecular Properties

Compound Nameditert-butyl 4-[1-[4-[1-[4-acetyl-7-[6-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-[3-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]-7-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]heptanedioate
PubChem CID102208421
Molecular FormulaC95H162O29
Molecular Weight1768.31 g/mol
Exact Mass1767.12
IUPAC Nameditert-butyl 4-[1-[4-[1-[4-acetyl-7-[6-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-[3-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]-7-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]heptanedioate
SMILESCC(=O)C(CCC(=O)OC(C)C(CCC(=O)OC(C)C(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)CCC(=O)OC(C)C(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)CCC(=O)OC(C)C(CCC(=O)OC(C)C(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)CCC(=O)OC(C)C(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C
InChIInChI=1S/C95H162O29/c1-60(96)67(32-46-74(97)111-61(2)68(34-48-76(99)113-63(4)70(38-52-80(103)117-88(8,9)10)39-53-81(104)118-89(11,12)13)35-49-77(100)114-64(5)71(40-54-82(105)119-90(14,15)16)41-55-83(106)120-91(17,18)19)33-47-75(98)112-62(3)69(36-50-78(101)115-65(6)72(42-56-84(107)121-92(20,21)22)43-57-85(108)122-93(23,24)25)37-51-79(102)116-66(7)73(44-58-86(109)123-94(26,27)28)45-59-87(110)124-95(29,30)31/h61-73H,32-59H2,1-31H3
InChIKeyJZZQRMDCHHITEM-UHFFFAOYSA-N
XLogP18.14
TPSA385.27 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds55
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001768.31
LogP ≤ 518.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ditert-butyl 4-[1-[4-[1-[4-acetyl-7-[6-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-[3-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]-7-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]heptanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Ethylhexyl 5-(2-ethylhexoxy)-eicosanoate
CID 85759184
Pentadecaethyl 1-methylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 58113095
[7-[7-[7-(2-Ethylhexoxy)-7-oxoheptan-3-yl]oxy-7-oxoheptan-3-yl]oxy-7-oxoheptan-3-yl] tetradecanoate
CID 59319872
Decakis(2,4-dimethylpentan-3-yl) 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
CID 87069766
Pentacosaethyl 1-methylhenpentacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosacarboxylate
CID 88869941
Pentadecaethyl hentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 88974980
Pentadecaethyl 1-methyltriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 88977797
1-O-[5-[4,4-diacetyl-7-[4,4-bis[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]hexoxy]-7-oxoheptanoyl]oxy-2-[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]-2-ethylpentyl] 7-O-ethyl 4,4-diacetylheptanedioate
CID 91149992
1-O-[5-[4,4-diacetyl-7-[5-(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxy-4,4-dimethylpentoxy]-7-oxoheptanoyl]oxy-2,2-dimethylpentyl] 7-O-ethyl 4,4-diacetylheptanedioate
CID 91456315
Tridecaethyl 1-methylhexacosane-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecacarboxylate
CID 117957715
Pentatetracontatert-butyl 1-methylhennonacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontacarboxylate
CID 123158838
Pentacosatert-butyl 1-methylhenpentacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosacarboxylate
CID 124021663

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-[1-[4-[1-[4-acetyl-7-[6-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-[3-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]-7-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]heptanedioate?
The IUPAC name of ditert-butyl 4-[1-[4-[1-[4-acetyl-7-[6-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-[3-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]-7-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]heptanedioate (CID 102208421) is ditert-butyl 4-[1-[4-[1-[4-acetyl-7-[6-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-[3-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]-7-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]heptanedioate.
What is the SMILES notation for ditert-butyl 4-[1-[4-[1-[4-acetyl-7-[6-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-[3-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]-7-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]heptanedioate?
The canonical SMILES for ditert-butyl 4-[1-[4-[1-[4-acetyl-7-[6-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-[3-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]-7-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]heptanedioate is CC(=O)C(CCC(=O)OC(C)C(CCC(=O)OC(C)C(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)CCC(=O)OC(C)C(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)CCC(=O)OC(C)C(CCC(=O)OC(C)C(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)CCC(=O)OC(C)C(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 4-[1-[4-[1-[4-acetyl-7-[6-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-[3-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]-7-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]heptanedioate?
The InChIKey is JZZQRMDCHHITEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H162O29/c1-60(96)67(32-46-74(97)111-61(2)68(34-48-76(99)113-63(4)70(38-52-80(103)117-88(8,9)10)39-53-81(104)118-89(11,12)13)35-49-77(100)114-64(5)71(40-54-82(105)119-90(14,15)16)41-55-83(106)120-91(17,18)19)33-47-75(98)112-62(3)69(36-50-78(101)115-65(6)72(42-56-84(107)121-92(20,21)22)43-57-85(108)122-93(23,24)25)37-51-79(102)116-66(7)73(44-58-86(109)123-94(26,27)28)45-59-87(110)124-95(29,30)31/h61-73H,32-59H2,1-31H3.
What are the key properties of ditert-butyl 4-[1-[4-[1-[4-acetyl-7-[6-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-[3-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]-7-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]heptanedioate?
ditert-butyl 4-[1-[4-[1-[4-acetyl-7-[6-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-[3-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]-7-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]heptanedioate has a molecular weight of 1768.31 g/mol, XLogP of 18.14, 55 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-[1-[4-[1-[4-acetyl-7-[6-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-[3-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]-7-[6-[(2-methylpropan-2-yl)oxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-oxohexan-2-yl]oxy-7-oxoheptanoyl]oxyethyl]heptanedioate is sourced from PubChem (CID 102208421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).