6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohex-2-en-1-one

C24H42O3 — CID 91366581

IUPAC6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohex-2-en-1-one
SMILESCCCCCCC(C)(C)C1=CC(=O)C(C2CC(O)CCC2CCCO)CC1
InChIInChI=1S/C24H42O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h16,18,20-22,25-26H,4-15,17H2,1-3H3
InChIKeyRKNUXCOLNVVEBB-UHFFFAOYSA-N
MW378.60 g/mol
LogP5.44
Rot. Bonds10

About 6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohex-2-en-1-one

6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohex-2-en-1-one (PubChem CID 91366581) has the molecular formula C24H42O3 and a molecular weight of 378.60 g/mol. Its IUPAC name is 6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohex-2-en-1-one
PubChem CID91366581
Molecular FormulaC24H42O3
Molecular Weight378.60 g/mol
Exact Mass378.31
IUPAC Name6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohex-2-en-1-one
SMILESCCCCCCC(C)(C)C1=CC(=O)C(C2CC(O)CCC2CCCO)CC1
InChIInChI=1S/C24H42O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h16,18,20-22,25-26H,4-15,17H2,1-3H3
InChIKeyRKNUXCOLNVVEBB-UHFFFAOYSA-N
XLogP5.44
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(1R,2S,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol
CID 71056940
3-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-2-(2-methyloctan-2-yl)phenol
CID 87183316
6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-1-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-ol
CID 66864542
2-[(1S,2S,5R)-2-butyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 54204170
(3R)-4-hexylcyclohexane-1,3-diol
CID 90224141
2-[(1R,2R,5R)-2-(3-aminopropyl)-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 13105187
3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-2-(3-hydroxypropyl)cyclohexan-1-one
CID 19855341
3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoic acid
CID 13105184
2-[(1R,2R,5R)-2-ethyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 100924322
2-[5-hydroxy-2-(3-methoxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 13105202
2-[(1R,2R,5R)-2-[3-(dimethylamino)propyl]-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 13105195
2-(3-hydroxycyclohexyl)-5-(2-methyloctan-2-yl)cyclohexa-2,5-diene-1,4-dione
CID 91691886

Frequently Asked Questions

What is the IUPAC name of 6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohex-2-en-1-one?
The IUPAC name of 6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohex-2-en-1-one (CID 91366581) is 6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for 6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohex-2-en-1-one is CCCCCCC(C)(C)C1=CC(=O)C(C2CC(O)CCC2CCCO)CC1.
What is the InChIKey of 6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohex-2-en-1-one?
The InChIKey is RKNUXCOLNVVEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h16,18,20-22,25-26H,4-15,17H2,1-3H3.
What are the key properties of 6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohex-2-en-1-one?
6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohex-2-en-1-one has a molecular weight of 378.60 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 91366581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).