2,4,6-tri(propan-2-ylidene)cyclohexane-1-carboxylic acid

C16H24O2 — CID 163206672

IUPAC2,4,6-tri(propan-2-ylidene)cyclohexane-1-carboxylic acid
SMILESCC(C)=C1CC(=C(C)C)C(C(=O)O)C(=C(C)C)C1
InChIInChI=1S/C16H24O2/c1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6/h15H,7-8H2,1-6H3,(H,17,18)
InChIKeyVTVJBVINZRFPPP-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.49
Rot. Bonds1

About 2,4,6-tri(propan-2-ylidene)cyclohexane-1-carboxylic acid

2,4,6-tri(propan-2-ylidene)cyclohexane-1-carboxylic acid (PubChem CID 163206672) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2,4,6-tri(propan-2-ylidene)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,4,6-tri(propan-2-ylidene)cyclohexane-1-carboxylic acid
PubChem CID163206672
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name2,4,6-tri(propan-2-ylidene)cyclohexane-1-carboxylic acid
SMILESCC(C)=C1CC(=C(C)C)C(C(=O)O)C(=C(C)C)C1
InChIInChI=1S/C16H24O2/c1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6/h15H,7-8H2,1-6H3,(H,17,18)
InChIKeyVTVJBVINZRFPPP-UHFFFAOYSA-N
XLogP4.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,4,6-tri(propan-2-ylidene)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

Related Compounds

(1S)-2-methyl-5-propan-2-ylidenecyclopentane-1-carboxylic acid
CID 130705836
2-methyl-5-propan-2-ylidenecyclohexane-1-carboxylic acid
CID 69136768
3,4,10,11-tetramethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-7-carboxylic acid
CID 171984180
2,3-bis(trimethylsilyl)cycloprop-2-ene-1-carboxylic acid
CID 13379353
(1R,2R,3S,4R)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 18556441
(1S,2R,3R,4S)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 100719829
1-(2-propan-2-ylidenecyclopentyl)ethanone
CID 102250451
acetic acid;λ2-plumbane;palladium
CID 175498833
acetic acid;terbium;dihydrate
CID 133188352
acetic acid;ethene
CID 172797220
2-(2-methylthian-3-ylidene)propanoic acid
CID 79951652
(2R)-2-methyl-5-propan-2-ylidenecyclohexan-1-one
CID 130738680

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tri(propan-2-ylidene)cyclohexane-1-carboxylic acid?
The IUPAC name of 2,4,6-tri(propan-2-ylidene)cyclohexane-1-carboxylic acid (CID 163206672) is 2,4,6-tri(propan-2-ylidene)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,4,6-tri(propan-2-ylidene)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,4,6-tri(propan-2-ylidene)cyclohexane-1-carboxylic acid is CC(C)=C1CC(=C(C)C)C(C(=O)O)C(=C(C)C)C1.
What is the InChIKey of 2,4,6-tri(propan-2-ylidene)cyclohexane-1-carboxylic acid?
The InChIKey is VTVJBVINZRFPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6/h15H,7-8H2,1-6H3,(H,17,18).
What are the key properties of 2,4,6-tri(propan-2-ylidene)cyclohexane-1-carboxylic acid?
2,4,6-tri(propan-2-ylidene)cyclohexane-1-carboxylic acid has a molecular weight of 248.37 g/mol, XLogP of 4.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tri(propan-2-ylidene)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163206672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).