3-(2,6,6-trimethylcyclohexen-1-yl)propanoic acid

C12H20O2 — CID 602302

IUPAC3-(2,6,6-trimethylcyclohexen-1-yl)propanoic acid
SMILESCC1=C(CCC(=O)O)C(C)(C)CCC1
InChIInChI=1S/C12H20O2/c1-9-5-4-8-12(2,3)10(9)6-7-11(13)14/h4-8H2,1-3H3,(H,13,14)
InChIKeyXGLLJUVXMZWZHK-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.38
Rot. Bonds3

About 3-(2,6,6-trimethylcyclohexen-1-yl)propanoic acid

3-(2,6,6-trimethylcyclohexen-1-yl)propanoic acid (PubChem CID 602302) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-(2,6,6-trimethylcyclohexen-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,6,6-trimethylcyclohexen-1-yl)propanoic acid
PubChem CID602302
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-(2,6,6-trimethylcyclohexen-1-yl)propanoic acid
SMILESCC1=C(CCC(=O)O)C(C)(C)CCC1
InChIInChI=1S/C12H20O2/c1-9-5-4-8-12(2,3)10(9)6-7-11(13)14/h4-8H2,1-3H3,(H,13,14)
InChIKeyXGLLJUVXMZWZHK-UHFFFAOYSA-N
XLogP3.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.38
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 3-(2,6,6-trimethylcyclohexen-1-yl)propanoic acid?
The IUPAC name of 3-(2,6,6-trimethylcyclohexen-1-yl)propanoic acid (CID 602302) is 3-(2,6,6-trimethylcyclohexen-1-yl)propanoic acid.
What is the SMILES notation for 3-(2,6,6-trimethylcyclohexen-1-yl)propanoic acid?
The canonical SMILES for 3-(2,6,6-trimethylcyclohexen-1-yl)propanoic acid is CC1=C(CCC(=O)O)C(C)(C)CCC1.
What is the InChIKey of 3-(2,6,6-trimethylcyclohexen-1-yl)propanoic acid?
The InChIKey is XGLLJUVXMZWZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-9-5-4-8-12(2,3)10(9)6-7-11(13)14/h4-8H2,1-3H3,(H,13,14).
What are the key properties of 3-(2,6,6-trimethylcyclohexen-1-yl)propanoic acid?
3-(2,6,6-trimethylcyclohexen-1-yl)propanoic acid has a molecular weight of 196.29 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6,6-trimethylcyclohexen-1-yl)propanoic acid is sourced from PubChem (CID 602302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).