1-[[3-(2-cyclohepta-1,2,4,6-tetraen-1-yl-1-hydroxyethyl)cyclopropen-1-yl]methyl]cyclohexane-1-carboxylic acid

C20H24O3 — CID 163645637

IUPAC1-[[3-(2-cyclohepta-1,2,4,6-tetraen-1-yl-1-hydroxyethyl)cyclopropen-1-yl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(CC2=CC2C(O)CC2=C=CC=CC=C2)CCCCC1
InChIInChI=1S/C20H24O3/c21-18(12-15-8-4-1-2-5-9-15)17-13-16(17)14-20(19(22)23)10-6-3-7-11-20/h1-2,4-5,8,13,17-18,21H,3,6-7,10-12,14H2,(H,22,23)
InChIKeyIHYZKRQPMDTEKJ-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.93
Rot. Bonds6

About 1-[[3-(2-cyclohepta-1,2,4,6-tetraen-1-yl-1-hydroxyethyl)cyclopropen-1-yl]methyl]cyclohexane-1-carboxylic acid

1-[[3-(2-cyclohepta-1,2,4,6-tetraen-1-yl-1-hydroxyethyl)cyclopropen-1-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 163645637) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 1-[[3-(2-cyclohepta-1,2,4,6-tetraen-1-yl-1-hydroxyethyl)cyclopropen-1-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(2-cyclohepta-1,2,4,6-tetraen-1-yl-1-hydroxyethyl)cyclopropen-1-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID163645637
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name1-[[3-(2-cyclohepta-1,2,4,6-tetraen-1-yl-1-hydroxyethyl)cyclopropen-1-yl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(CC2=CC2C(O)CC2=C=CC=CC=C2)CCCCC1
InChIInChI=1S/C20H24O3/c21-18(12-15-8-4-1-2-5-9-15)17-13-16(17)14-20(19(22)23)10-6-3-7-11-20/h1-2,4-5,8,13,17-18,21H,3,6-7,10-12,14H2,(H,22,23)
InChIKeyIHYZKRQPMDTEKJ-UHFFFAOYSA-N
XLogP3.93
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[[3-(2-cyclohepta-1,2,4,6-tetraen-1-yl-1-hydroxyethyl)cyclopropen-1-yl]methyl]cyclohexane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-cyclohepta-1,2,4,6-tetraen-1-yl-1-hydroxyethyl)cyclopropen-1-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[3-(2-cyclohepta-1,2,4,6-tetraen-1-yl-1-hydroxyethyl)cyclopropen-1-yl]methyl]cyclohexane-1-carboxylic acid (CID 163645637) is 1-[[3-(2-cyclohepta-1,2,4,6-tetraen-1-yl-1-hydroxyethyl)cyclopropen-1-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(2-cyclohepta-1,2,4,6-tetraen-1-yl-1-hydroxyethyl)cyclopropen-1-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(2-cyclohepta-1,2,4,6-tetraen-1-yl-1-hydroxyethyl)cyclopropen-1-yl]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1(CC2=CC2C(O)CC2=C=CC=CC=C2)CCCCC1.
What is the InChIKey of 1-[[3-(2-cyclohepta-1,2,4,6-tetraen-1-yl-1-hydroxyethyl)cyclopropen-1-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is IHYZKRQPMDTEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c21-18(12-15-8-4-1-2-5-9-15)17-13-16(17)14-20(19(22)23)10-6-3-7-11-20/h1-2,4-5,8,13,17-18,21H,3,6-7,10-12,14H2,(H,22,23).
What are the key properties of 1-[[3-(2-cyclohepta-1,2,4,6-tetraen-1-yl-1-hydroxyethyl)cyclopropen-1-yl]methyl]cyclohexane-1-carboxylic acid?
1-[[3-(2-cyclohepta-1,2,4,6-tetraen-1-yl-1-hydroxyethyl)cyclopropen-1-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 312.41 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-cyclohepta-1,2,4,6-tetraen-1-yl-1-hydroxyethyl)cyclopropen-1-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163645637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).