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'}

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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).