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

C51H80O18 — CID 91456315

IUPAC1-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
SMILESCCOC(=O)CCC(CCC(=O)OCC(C)(C)CCCOC(=O)CCC(CCC(=O)OCCCC(C)(C)COC(=O)CCC(CCC(=O)OCC)(C(C)=O)C(C)=O)(C(C)=O)C(C)=O)(C(C)=O)C(C)=O
InChIInChI=1S/C51H80O18/c1-13-64-41(58)17-25-49(35(3)52,36(4)53)29-21-45(62)68-33-47(9,10)23-15-31-66-43(60)19-27-51(39(7)56,40(8)57)28-20-44(61)67-32-16-24-48(11,12)34-69-46(63)22-30-50(37(5)54,38(6)55)26-18-42(59)65-14-2/h13-34H2,1-12H3
InChIKeyXNIIFAWRWPFCRZ-UHFFFAOYSA-N
MW981.18 g/mol
LogP7.07
Rot. Bonds38

About 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

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 (PubChem CID 91456315) has the molecular formula C51H80O18 and a molecular weight of 981.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID91456315
Molecular FormulaC51H80O18
Molecular Weight981.18 g/mol
Exact Mass980.53
IUPAC Name1-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
SMILESCCOC(=O)CCC(CCC(=O)OCC(C)(C)CCCOC(=O)CCC(CCC(=O)OCCCC(C)(C)COC(=O)CCC(CCC(=O)OCC)(C(C)=O)C(C)=O)(C(C)=O)C(C)=O)(C(C)=O)C(C)=O
InChIInChI=1S/C51H80O18/c1-13-64-41(58)17-25-49(35(3)52,36(4)53)29-21-45(62)68-33-47(9,10)23-15-31-66-43(60)19-27-51(39(7)56,40(8)57)28-20-44(61)67-32-16-24-48(11,12)34-69-46(63)22-30-50(37(5)54,38(6)55)26-18-42(59)65-14-2/h13-34H2,1-12H3
InChIKeyXNIIFAWRWPFCRZ-UHFFFAOYSA-N
XLogP7.07
TPSA260.22 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds38
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.18
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

4,4-Diacetyl-7-oxo-octanoic-ethyl ester
CID 21079436
1,1,4,4-Cyclododecanetetrapropanoic acid, 2,3-dioxo-, tetraethyl ester
CID 380912
Tetraethyl 3-acetyl-1-methylhexane-1,1,5,5-tetracarboxylate
CID 134899708
Diethyl 4-fluoro-2-methyl-2-propanoylpentanedioate
CID 71444080
3-O,3-O-ditert-butyl 1-O,5-O-dimethyl pentane-1,3,3,5-tetracarboxylate
CID 11090374
Triethyl 3-acetylpentane-1,3,5-tricarboxylate
CID 2776076
Di-tert-butyl 4,4-bisethoxycarbonylpimelate
CID 11407385
3-Ethyl 1,5-dimethyl 3-acetylpentane-1,3,5-tricarboxylate
CID 14911861
Bis(2-methylpropyl) 3-butyl-3-methylpentanedioate
CID 18618107
Bis(2-methylpropyl) 3-butyl-3-ethylpentanedioate
CID 18618108
Diethyl 4,4-diacetylheptane-1,7-dioate
CID 19576827
1-O-[2,2-bis[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]butyl] 7-O-ethyl 4,4-diacetylheptanedioate
CID 21079426

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CCC(CCC(=O)OCC(C)(C)CCCOC(=O)CCC(CCC(=O)OCCCC(C)(C)COC(=O)CCC(CCC(=O)OCC)(C(C)=O)C(C)=O)(C(C)=O)C(C)=O)(C(C)=O)C(C)=O.
What is the InChIKey of 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?
The InChIKey is XNIIFAWRWPFCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H80O18/c1-13-64-41(58)17-25-49(35(3)52,36(4)53)29-21-45(62)68-33-47(9,10)23-15-31-66-43(60)19-27-51(39(7)56,40(8)57)28-20-44(61)67-32-16-24-48(11,12)34-69-46(63)22-30-50(37(5)54,38(6)55)26-18-42(59)65-14-2/h13-34H2,1-12H3.
What are the key properties of 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?
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 has a molecular weight of 981.18 g/mol, XLogP of 7.07, 38 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91456315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).