2-(3,5,5-trimethylcyclohex-2-en-1-yl)acetic acid

C11H18O2 — CID 163867526

IUPAC2-(3,5,5-trimethylcyclohex-2-en-1-yl)acetic acid
SMILESCC1=CC(CC(=O)O)CC(C)(C)C1
InChIInChI=1S/C11H18O2/c1-8-4-9(5-10(12)13)7-11(2,3)6-8/h4,9H,5-7H2,1-3H3,(H,12,13)
InChIKeyPHXUZJAOWZRKMR-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.84
Rot. Bonds2

About 2-(3,5,5-trimethylcyclohex-2-en-1-yl)acetic acid

2-(3,5,5-trimethylcyclohex-2-en-1-yl)acetic acid (PubChem CID 163867526) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2-(3,5,5-trimethylcyclohex-2-en-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3,5,5-trimethylcyclohex-2-en-1-yl)acetic acid
PubChem CID163867526
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2-(3,5,5-trimethylcyclohex-2-en-1-yl)acetic acid
SMILESCC1=CC(CC(=O)O)CC(C)(C)C1
InChIInChI=1S/C11H18O2/c1-8-4-9(5-10(12)13)7-11(2,3)6-8/h4,9H,5-7H2,1-3H3,(H,12,13)
InChIKeyPHXUZJAOWZRKMR-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-(3,5,5-trimethylcyclohex-2-en-1-yl)acetic acid?
The IUPAC name of 2-(3,5,5-trimethylcyclohex-2-en-1-yl)acetic acid (CID 163867526) is 2-(3,5,5-trimethylcyclohex-2-en-1-yl)acetic acid.
What is the SMILES notation for 2-(3,5,5-trimethylcyclohex-2-en-1-yl)acetic acid?
The canonical SMILES for 2-(3,5,5-trimethylcyclohex-2-en-1-yl)acetic acid is CC1=CC(CC(=O)O)CC(C)(C)C1.
What is the InChIKey of 2-(3,5,5-trimethylcyclohex-2-en-1-yl)acetic acid?
The InChIKey is PHXUZJAOWZRKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-8-4-9(5-10(12)13)7-11(2,3)6-8/h4,9H,5-7H2,1-3H3,(H,12,13).
What are the key properties of 2-(3,5,5-trimethylcyclohex-2-en-1-yl)acetic acid?
2-(3,5,5-trimethylcyclohex-2-en-1-yl)acetic 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-(3,5,5-trimethylcyclohex-2-en-1-yl)acetic acid is sourced from PubChem (CID 163867526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).