2-(3,4-dimethylcyclohex-3-en-1-yl)propanoic acid

C11H18O2 — CID 118389070

IUPAC2-(3,4-dimethylcyclohex-3-en-1-yl)propanoic acid
SMILESCC1=C(C)CC(C(C)C(=O)O)CC1
InChIInChI=1S/C11H18O2/c1-7-4-5-10(6-8(7)2)9(3)11(12)13/h9-10H,4-6H2,1-3H3,(H,12,13)
InChIKeyLGENBSQHGRUGNG-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.84
Rot. Bonds2

About 2-(3,4-dimethylcyclohex-3-en-1-yl)propanoic acid

2-(3,4-dimethylcyclohex-3-en-1-yl)propanoic acid (PubChem CID 118389070) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2-(3,4-dimethylcyclohex-3-en-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(3,4-dimethylcyclohex-3-en-1-yl)propanoic acid
PubChem CID118389070
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2-(3,4-dimethylcyclohex-3-en-1-yl)propanoic acid
SMILESCC1=C(C)CC(C(C)C(=O)O)CC1
InChIInChI=1S/C11H18O2/c1-7-4-5-10(6-8(7)2)9(3)11(12)13/h9-10H,4-6H2,1-3H3,(H,12,13)
InChIKeyLGENBSQHGRUGNG-UHFFFAOYSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.84
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-(3,4-dimethylcyclohex-3-en-1-yl)propanoic acid?
The IUPAC name of 2-(3,4-dimethylcyclohex-3-en-1-yl)propanoic acid (CID 118389070) is 2-(3,4-dimethylcyclohex-3-en-1-yl)propanoic acid.
What is the SMILES notation for 2-(3,4-dimethylcyclohex-3-en-1-yl)propanoic acid?
The canonical SMILES for 2-(3,4-dimethylcyclohex-3-en-1-yl)propanoic acid is CC1=C(C)CC(C(C)C(=O)O)CC1.
What is the InChIKey of 2-(3,4-dimethylcyclohex-3-en-1-yl)propanoic acid?
The InChIKey is LGENBSQHGRUGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-7-4-5-10(6-8(7)2)9(3)11(12)13/h9-10H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 2-(3,4-dimethylcyclohex-3-en-1-yl)propanoic acid?
2-(3,4-dimethylcyclohex-3-en-1-yl)propanoic acid has a molecular weight of 182.26 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylcyclohex-3-en-1-yl)propanoic acid is sourced from PubChem (CID 118389070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).