10-hydroxy-3-(7-hydroxy-6,6-dimethylheptyl)-9,9-dimethyldecan-2-one

C21H42O3 — CID 59125140

IUPAC10-hydroxy-3-(7-hydroxy-6,6-dimethylheptyl)-9,9-dimethyldecan-2-one
SMILESCC(=O)C(CCCCCC(C)(C)CO)CCCCCC(C)(C)CO
InChIInChI=1S/C21H42O3/c1-18(24)19(12-8-6-10-14-20(2,3)16-22)13-9-7-11-15-21(4,5)17-23/h19,22-23H,6-17H2,1-5H3
InChIKeyWRYIUTGECCKHQK-UHFFFAOYSA-N
MW342.56 g/mol
LogP5.13
Rot. Bonds15

About 10-hydroxy-3-(7-hydroxy-6,6-dimethylheptyl)-9,9-dimethyldecan-2-one

10-hydroxy-3-(7-hydroxy-6,6-dimethylheptyl)-9,9-dimethyldecan-2-one (PubChem CID 59125140) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is 10-hydroxy-3-(7-hydroxy-6,6-dimethylheptyl)-9,9-dimethyldecan-2-one.

Molecular Properties

Compound Name10-hydroxy-3-(7-hydroxy-6,6-dimethylheptyl)-9,9-dimethyldecan-2-one
PubChem CID59125140
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Name10-hydroxy-3-(7-hydroxy-6,6-dimethylheptyl)-9,9-dimethyldecan-2-one
SMILESCC(=O)C(CCCCCC(C)(C)CO)CCCCCC(C)(C)CO
InChIInChI=1S/C21H42O3/c1-18(24)19(12-8-6-10-14-20(2,3)16-22)13-9-7-11-15-21(4,5)17-23/h19,22-23H,6-17H2,1-5H3
InChIKeyWRYIUTGECCKHQK-UHFFFAOYSA-N
XLogP5.13
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 59660181
2,2,16,16-tetramethylheptadecane-1,9,17-triol;2,2,18,18-tetramethylicosane-1,10-diol
CID 159939869
3-butylundecan-2-one
CID 10922232
2,2-dimethyldecan-1-ol
CID 520069
7-(6-hydroxy-5,5-dimethylhexoxy)-2,2-dimethylheptan-1-ol
CID 11426254
8-hydroxy-N-(7-hydroxy-6,6-dimethylheptyl)-7,7-dimethyloctanamide
CID 91426047
(6-hydroxy-5,5-dimethylhexyl)carbamic acid
CID 90923983
12-acetyloctadecanoic acid
CID 23455085
6-[(6-hydroxy-5,5-dimethylhexyl)amino]-2,2-dimethylhexan-1-ol
CID 11572614
6-fluoro-3-(2-hydroxyethyl)hexan-2-one
CID 103343847

Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-3-(7-hydroxy-6,6-dimethylheptyl)-9,9-dimethyldecan-2-one?
The IUPAC name of 10-hydroxy-3-(7-hydroxy-6,6-dimethylheptyl)-9,9-dimethyldecan-2-one (CID 59125140) is 10-hydroxy-3-(7-hydroxy-6,6-dimethylheptyl)-9,9-dimethyldecan-2-one.
What is the SMILES notation for 10-hydroxy-3-(7-hydroxy-6,6-dimethylheptyl)-9,9-dimethyldecan-2-one?
The canonical SMILES for 10-hydroxy-3-(7-hydroxy-6,6-dimethylheptyl)-9,9-dimethyldecan-2-one is CC(=O)C(CCCCCC(C)(C)CO)CCCCCC(C)(C)CO.
What is the InChIKey of 10-hydroxy-3-(7-hydroxy-6,6-dimethylheptyl)-9,9-dimethyldecan-2-one?
The InChIKey is WRYIUTGECCKHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3/c1-18(24)19(12-8-6-10-14-20(2,3)16-22)13-9-7-11-15-21(4,5)17-23/h19,22-23H,6-17H2,1-5H3.
What are the key properties of 10-hydroxy-3-(7-hydroxy-6,6-dimethylheptyl)-9,9-dimethyldecan-2-one?
10-hydroxy-3-(7-hydroxy-6,6-dimethylheptyl)-9,9-dimethyldecan-2-one has a molecular weight of 342.56 g/mol, XLogP of 5.13, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-3-(7-hydroxy-6,6-dimethylheptyl)-9,9-dimethyldecan-2-one is sourced from PubChem (CID 59125140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).