8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid;6-hydroxy-7,7-dimethyl-8-(2-methyloctanoyloxy)-5-oxooctanoic acid

C45H82O12 — CID 157212169

IUPAC8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid;6-hydroxy-7,7-dimethyl-8-(2-methyloctanoyloxy)-5-oxooctanoic acid
SMILESCCCCCCC(C)C(=O)OCC(C)(C)C(O)C(=O)CCCC(=O)O.CCCCCCCCCCCCCCCC(=O)OCC(C)(C)C(O)C(=O)CCCC(=O)O
InChIInChI=1S/C26H48O6.C19H34O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24(30)32-21-26(2,3)25(31)22(27)18-17-19-23(28)29;1-5-6-7-8-10-14(2)18(24)25-13-19(3,4)17(23)15(20)11-9-12-16(21)22/h25,31H,4-21H2,1-3H3,(H,28,29);14,17,23H,5-13H2,1-4H3,(H,21,22)
InChIKeyARZZEMDTYSCWPZ-UHFFFAOYSA-N
MW815.14 g/mol
LogP9.57
Rot. Bonds36

About 8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid;6-hydroxy-7,7-dimethyl-8-(2-methyloctanoyloxy)-5-oxooctanoic acid

8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid;6-hydroxy-7,7-dimethyl-8-(2-methyloctanoyloxy)-5-oxooctanoic acid (PubChem CID 157212169) has the molecular formula C45H82O12 and a molecular weight of 815.14 g/mol. Its IUPAC name is 8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid;6-hydroxy-7,7-dimethyl-8-(2-methyloctanoyloxy)-5-oxooctanoic acid.

Molecular Properties

Compound Name8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid;6-hydroxy-7,7-dimethyl-8-(2-methyloctanoyloxy)-5-oxooctanoic acid
PubChem CID157212169
Molecular FormulaC45H82O12
Molecular Weight815.14 g/mol
Exact Mass814.58
IUPAC Name8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid;6-hydroxy-7,7-dimethyl-8-(2-methyloctanoyloxy)-5-oxooctanoic acid
SMILESCCCCCCC(C)C(=O)OCC(C)(C)C(O)C(=O)CCCC(=O)O.CCCCCCCCCCCCCCCC(=O)OCC(C)(C)C(O)C(=O)CCCC(=O)O
InChIInChI=1S/C26H48O6.C19H34O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24(30)32-21-26(2,3)25(31)22(27)18-17-19-23(28)29;1-5-6-7-8-10-14(2)18(24)25-13-19(3,4)17(23)15(20)11-9-12-16(21)22/h25,31H,4-21H2,1-3H3,(H,28,29);14,17,23H,5-13H2,1-4H3,(H,21,22)
InChIKeyARZZEMDTYSCWPZ-UHFFFAOYSA-N
XLogP9.57
TPSA201.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.14
LogP ≤ 59.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid
CID 157212171
[2,2-dimethyl-3-(2-methylheptacosanoyloxy)propyl] 2-methylheptacosanoate
CID 23526468
[3-(10-hydroxyoctadecanoyloxy)-2,2-dimethylpropyl] 10-hydroxyoctadecanoate
CID 169276866
dioctyl 2-methylnonadecanedioate
CID 87117577
diheptyl 2-methyltridecanedioate
CID 87116309
[(3R)-3-hydroxy-2,2,4-trimethylpentyl] nonanoate
CID 3085637
dibutyl 2-methyldodecanedioate
CID 87116818
[2-methyl-3-(2-methylheptacosanoyloxy)-2-(2-methylheptacosanoyloxymethyl)propyl] 2-methylheptacosanoate
CID 20793352
dipropyl 2-methylnonadecanedioate
CID 87117372
dipropyl 2-methylpentadecanedioate
CID 87116144
dipropyl 2-methyloctadecanedioate
CID 87117786
diethyl 2-methyltridecanedioate
CID 87116359

Frequently Asked Questions

What is the IUPAC name of 8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid;6-hydroxy-7,7-dimethyl-8-(2-methyloctanoyloxy)-5-oxooctanoic acid?
The IUPAC name of 8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid;6-hydroxy-7,7-dimethyl-8-(2-methyloctanoyloxy)-5-oxooctanoic acid (CID 157212169) is 8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid;6-hydroxy-7,7-dimethyl-8-(2-methyloctanoyloxy)-5-oxooctanoic acid.
What is the SMILES notation for 8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid;6-hydroxy-7,7-dimethyl-8-(2-methyloctanoyloxy)-5-oxooctanoic acid?
The canonical SMILES for 8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid;6-hydroxy-7,7-dimethyl-8-(2-methyloctanoyloxy)-5-oxooctanoic acid is CCCCCCC(C)C(=O)OCC(C)(C)C(O)C(=O)CCCC(=O)O.CCCCCCCCCCCCCCCC(=O)OCC(C)(C)C(O)C(=O)CCCC(=O)O.
What is the InChIKey of 8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid;6-hydroxy-7,7-dimethyl-8-(2-methyloctanoyloxy)-5-oxooctanoic acid?
The InChIKey is ARZZEMDTYSCWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O6.C19H34O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24(30)32-21-26(2,3)25(31)22(27)18-17-19-23(28)29;1-5-6-7-8-10-14(2)18(24)25-13-19(3,4)17(23)15(20)11-9-12-16(21)22/h25,31H,4-21H2,1-3H3,(H,28,29);14,17,23H,5-13H2,1-4H3,(H,21,22).
What are the key properties of 8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid;6-hydroxy-7,7-dimethyl-8-(2-methyloctanoyloxy)-5-oxooctanoic acid?
8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid;6-hydroxy-7,7-dimethyl-8-(2-methyloctanoyloxy)-5-oxooctanoic acid has a molecular weight of 815.14 g/mol, XLogP of 9.57, 36 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid;6-hydroxy-7,7-dimethyl-8-(2-methyloctanoyloxy)-5-oxooctanoic acid is sourced from PubChem (CID 157212169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).