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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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).