tetrakis(2-hydroxy-4,4-dimethylpentyl) 1,1,3,5,7-pentamethyloctane-1,3,5,7-tetracarboxylate

C45H84O12 — CID 59765929

IUPACtetrakis(2-hydroxy-4,4-dimethylpentyl) 1,1,3,5,7-pentamethyloctane-1,3,5,7-tetracarboxylate
SMILESCC(C)(C)CC(O)COC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(C)C(=O)OCC(O)CC(C)(C)C)C(=O)OCC(O)CC(C)(C)C)C(=O)OCC(O)CC(C)(C)C
InChIInChI=1S/C45H84O12/c1-38(2,3)19-30(46)23-54-34(50)42(13,14)27-44(17,36(52)56-25-32(48)21-40(7,8)9)29-45(18,37(53)57-26-33(49)22-41(10,11)12)28-43(15,16)35(51)55-24-31(47)20-39(4,5)6/h30-33,46-49H,19-29H2,1-18H3
InChIKeyOSNNLUWRAVRMME-UHFFFAOYSA-N
MW817.15 g/mol
LogP7.58
Rot. Bonds22

About tetrakis(2-hydroxy-4,4-dimethylpentyl) 1,1,3,5,7-pentamethyloctane-1,3,5,7-tetracarboxylate

tetrakis(2-hydroxy-4,4-dimethylpentyl) 1,1,3,5,7-pentamethyloctane-1,3,5,7-tetracarboxylate (PubChem CID 59765929) has the molecular formula C45H84O12 and a molecular weight of 817.15 g/mol. Its IUPAC name is tetrakis(2-hydroxy-4,4-dimethylpentyl) 1,1,3,5,7-pentamethyloctane-1,3,5,7-tetracarboxylate.

Molecular Properties

Compound Nametetrakis(2-hydroxy-4,4-dimethylpentyl) 1,1,3,5,7-pentamethyloctane-1,3,5,7-tetracarboxylate
PubChem CID59765929
Molecular FormulaC45H84O12
Molecular Weight817.15 g/mol
Exact Mass816.60
IUPAC Nametetrakis(2-hydroxy-4,4-dimethylpentyl) 1,1,3,5,7-pentamethyloctane-1,3,5,7-tetracarboxylate
SMILESCC(C)(C)CC(O)COC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(C)C(=O)OCC(O)CC(C)(C)C)C(=O)OCC(O)CC(C)(C)C)C(=O)OCC(O)CC(C)(C)C
InChIInChI=1S/C45H84O12/c1-38(2,3)19-30(46)23-54-34(50)42(13,14)27-44(17,36(52)56-25-32(48)21-40(7,8)9)29-45(18,37(53)57-26-33(49)22-41(10,11)12)28-43(15,16)35(51)55-24-31(47)20-39(4,5)6/h30-33,46-49H,19-29H2,1-18H3
InChIKeyOSNNLUWRAVRMME-UHFFFAOYSA-N
XLogP7.58
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.15
LogP ≤ 57.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

icosakis(2,3-dihydroxypropyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 167427928
decakis(2-hydroxybutyl) 1,3,5,7,9,11,13,15,17,19-decamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
CID 58756334
(2-hydroxy-3-prop-2-enoxypropyl) 2,2,4,4-tetramethylpentanoate
CID 174357198
20-O-(3-azido-2-hydroxypropyl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O-nonakis[3-(diethylamino)-2-hydroxypropyl] 1,1,3,5,7,9,11,13,15,17,20-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,20-decacarboxylate
CID 118439338
pentadecabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 176637682
triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-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-triacontacarboxylate
CID 58163422
1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 90276113
(2-hydroxy-3-propanoyloxypropyl) 2,2-dimethylbutanoate
CID 140925910
4-[3-[4,8-bis(dimethylamino)-6-[2-hydroxy-3-(methylamino)propoxy]carbonyl-2,2,4,6,8-pentamethyldecanoyl]oxy-2-hydroxypropoxy]carbonyl-2,2,4-trimethylhexanoic acid;methanamine
CID 90888092
5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 155784375
tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 140793344
2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89277023

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-hydroxy-4,4-dimethylpentyl) 1,1,3,5,7-pentamethyloctane-1,3,5,7-tetracarboxylate?
The IUPAC name of tetrakis(2-hydroxy-4,4-dimethylpentyl) 1,1,3,5,7-pentamethyloctane-1,3,5,7-tetracarboxylate (CID 59765929) is tetrakis(2-hydroxy-4,4-dimethylpentyl) 1,1,3,5,7-pentamethyloctane-1,3,5,7-tetracarboxylate.
What is the SMILES notation for tetrakis(2-hydroxy-4,4-dimethylpentyl) 1,1,3,5,7-pentamethyloctane-1,3,5,7-tetracarboxylate?
The canonical SMILES for tetrakis(2-hydroxy-4,4-dimethylpentyl) 1,1,3,5,7-pentamethyloctane-1,3,5,7-tetracarboxylate is CC(C)(C)CC(O)COC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(C)C(=O)OCC(O)CC(C)(C)C)C(=O)OCC(O)CC(C)(C)C)C(=O)OCC(O)CC(C)(C)C.
What is the InChIKey of tetrakis(2-hydroxy-4,4-dimethylpentyl) 1,1,3,5,7-pentamethyloctane-1,3,5,7-tetracarboxylate?
The InChIKey is OSNNLUWRAVRMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H84O12/c1-38(2,3)19-30(46)23-54-34(50)42(13,14)27-44(17,36(52)56-25-32(48)21-40(7,8)9)29-45(18,37(53)57-26-33(49)22-41(10,11)12)28-43(15,16)35(51)55-24-31(47)20-39(4,5)6/h30-33,46-49H,19-29H2,1-18H3.
What are the key properties of tetrakis(2-hydroxy-4,4-dimethylpentyl) 1,1,3,5,7-pentamethyloctane-1,3,5,7-tetracarboxylate?
tetrakis(2-hydroxy-4,4-dimethylpentyl) 1,1,3,5,7-pentamethyloctane-1,3,5,7-tetracarboxylate has a molecular weight of 817.15 g/mol, XLogP of 7.58, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-hydroxy-4,4-dimethylpentyl) 1,1,3,5,7-pentamethyloctane-1,3,5,7-tetracarboxylate is sourced from PubChem (CID 59765929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).