3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-2-(3-hydroxypropyl)cyclohexan-1-one

C24H38O3 — CID 19855341

IUPAC3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-2-(3-hydroxypropyl)cyclohexan-1-one
SMILESCCCCCCC(C)(C)c1ccc(C2CCCC(=O)C2CCCO)c(O)c1
InChIInChI=1S/C24H38O3/c1-4-5-6-7-15-24(2,3)18-13-14-21(23(27)17-18)19-10-8-12-22(26)20(19)11-9-16-25/h13-14,17,19-20,25,27H,4-12,15-16H2,1-3H3
InChIKeyZTPJJGQTCOUSOA-UHFFFAOYSA-N
MW374.57 g/mol
LogP5.87
Rot. Bonds10

About 3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-2-(3-hydroxypropyl)cyclohexan-1-one

3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-2-(3-hydroxypropyl)cyclohexan-1-one (PubChem CID 19855341) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is 3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-2-(3-hydroxypropyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-2-(3-hydroxypropyl)cyclohexan-1-one
PubChem CID19855341
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-2-(3-hydroxypropyl)cyclohexan-1-one
SMILESCCCCCCC(C)(C)c1ccc(C2CCCC(=O)C2CCCO)c(O)c1
InChIInChI=1S/C24H38O3/c1-4-5-6-7-15-24(2,3)18-13-14-21(23(27)17-18)19-10-8-12-22(26)20(19)11-9-16-25/h13-14,17,19-20,25,27H,4-12,15-16H2,1-3H3
InChIKeyZTPJJGQTCOUSOA-UHFFFAOYSA-N
XLogP5.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 55.87
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

cis-(3S,4R)-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one
CID 54371530
3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one
CID 12788192
2-[(1S,2R,5R)-2-(2-hydroxyethyl)-5-methylcyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 170523034
(4S,5S)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 142270119
2-[(1S,2S,5R)-2-butyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 54204170
2-[(1R,2S,5R)-5-hydroxy-2-methylcyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 12788220
9-hydroxy-7-(2-methyloctan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one
CID 57434787
2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyldodecan-2-yl)phenol
CID 12788261
2-[(1R,3R)-3-hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol
CID 12788232
2-[(1S,3R)-3-hydroxycyclohexyl]-5-(2-methylundecan-2-yl)phenol
CID 23846555
2-[(1R,2R,5R)-2-ethyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 100924322
3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoic acid
CID 13105184

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-2-(3-hydroxypropyl)cyclohexan-1-one?
The IUPAC name of 3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-2-(3-hydroxypropyl)cyclohexan-1-one (CID 19855341) is 3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-2-(3-hydroxypropyl)cyclohexan-1-one.
What is the SMILES notation for 3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-2-(3-hydroxypropyl)cyclohexan-1-one?
The canonical SMILES for 3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-2-(3-hydroxypropyl)cyclohexan-1-one is CCCCCCC(C)(C)c1ccc(C2CCCC(=O)C2CCCO)c(O)c1.
What is the InChIKey of 3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-2-(3-hydroxypropyl)cyclohexan-1-one?
The InChIKey is ZTPJJGQTCOUSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3/c1-4-5-6-7-15-24(2,3)18-13-14-21(23(27)17-18)19-10-8-12-22(26)20(19)11-9-16-25/h13-14,17,19-20,25,27H,4-12,15-16H2,1-3H3.
What are the key properties of 3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-2-(3-hydroxypropyl)cyclohexan-1-one?
3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-2-(3-hydroxypropyl)cyclohexan-1-one has a molecular weight of 374.57 g/mol, XLogP of 5.87, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-2-(3-hydroxypropyl)cyclohexan-1-one is sourced from PubChem (CID 19855341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).