2-hydroxy-3-(1-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

C16H24O3 — CID 20617768

IUPAC2-hydroxy-3-(1-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCCCCCC(O)c1ccc(C(C)C)cc(=O)c1O
InChIInChI=1S/C16H24O3/c1-4-5-6-7-14(17)13-9-8-12(11(2)3)10-15(18)16(13)19/h8-11,14,17H,4-7H2,1-3H3,(H,18,19)
InChIKeyQZDCJZHQZIJAET-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.49
Rot. Bonds6

About 2-hydroxy-3-(1-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

2-hydroxy-3-(1-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 20617768) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is 2-hydroxy-3-(1-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-hydroxy-3-(1-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID20617768
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name2-hydroxy-3-(1-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCCCCCC(O)c1ccc(C(C)C)cc(=O)c1O
InChIInChI=1S/C16H24O3/c1-4-5-6-7-14(17)13-9-8-12(11(2)3)10-15(18)16(13)19/h8-11,14,17H,4-7H2,1-3H3,(H,18,19)
InChIKeyQZDCJZHQZIJAET-UHFFFAOYSA-N
XLogP3.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-hydroxy-3-(1-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-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

5,7-Dihydroxy-2-(1-hydroxy-ethyl)-9-methyl-1,2,3,4-tetrahydrobenzocyclohepten-6-one
CID 53362216
3-(Hexoxymethyl)-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 9993714
7-(alpha-Hydroxybutyl)-4-isopropyl-2-hydroxy-2,4,6-cycloheptatrien-1-one
CID 21459942
7-(alpha-Hydroxyethyl)-4-isopropyl-2-hydroxy-2,4,6-cycloheptatrien-1-one
CID 21459945
2-Hydroxy-3-(6-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 22345583
1-Ethyl-3,4,5-trihydroxy-8-propan-2-ylbenzo[7]annulen-6-one
CID 68403991
5,6-Dihydroxy-2-(1-hydroxyethyl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
CID 71468573
ethane;(3E)-3-[(7-hydroxy-2-methylcyclohepten-1-yl)methylidene]pent-4-en-2-one
CID 144349714
5,6-Dihydroxy-2,9-dimethyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one;2-methylpropan-1-ol
CID 144474206
5,6-Dihydroxy-2,9-dimethyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one;pentan-2-ol
CID 144474210
6-Hydroxy-4-(2-hydroxynonyl)cyclohexa-2,4-dien-1-one
CID 154640704
5-(2-Cyclohexyl-1-hydroxyethyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
CID 169922575

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(1-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-hydroxy-3-(1-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 20617768) is 2-hydroxy-3-(1-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-hydroxy-3-(1-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-hydroxy-3-(1-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is CCCCCC(O)c1ccc(C(C)C)cc(=O)c1O.
What is the InChIKey of 2-hydroxy-3-(1-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is QZDCJZHQZIJAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-4-5-6-7-14(17)13-9-8-12(11(2)3)10-15(18)16(13)19/h8-11,14,17H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 2-hydroxy-3-(1-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
2-hydroxy-3-(1-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 264.37 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(1-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 20617768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).