3-(2-methylprop-2-enoyloxy)benzoic acid;1,1,3-trimethylcyclohexane

C20H28O4 — CID 175132833

IUPAC3-(2-methylprop-2-enoyloxy)benzoic acid;1,1,3-trimethylcyclohexane
SMILESC=C(C)C(=O)Oc1cccc(C(=O)O)c1.CC1CCCC(C)(C)C1
InChIInChI=1S/C11H10O4.C9H18/c1-7(2)11(14)15-9-5-3-4-8(6-9)10(12)13;1-8-5-4-6-9(2,3)7-8/h3-6H,1H2,2H3,(H,12,13);8H,4-7H2,1-3H3
InChIKeyVHEJAKXOWYNCMG-UHFFFAOYSA-N
MW332.44 g/mol
LogP5.09
Rot. Bonds3

About 3-(2-methylprop-2-enoyloxy)benzoic acid;1,1,3-trimethylcyclohexane

3-(2-methylprop-2-enoyloxy)benzoic acid;1,1,3-trimethylcyclohexane (PubChem CID 175132833) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 3-(2-methylprop-2-enoyloxy)benzoic acid;1,1,3-trimethylcyclohexane.

Molecular Properties

Compound Name3-(2-methylprop-2-enoyloxy)benzoic acid;1,1,3-trimethylcyclohexane
PubChem CID175132833
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name3-(2-methylprop-2-enoyloxy)benzoic acid;1,1,3-trimethylcyclohexane
SMILESC=C(C)C(=O)Oc1cccc(C(=O)O)c1.CC1CCCC(C)(C)C1
InChIInChI=1S/C11H10O4.C9H18/c1-7(2)11(14)15-9-5-3-4-8(6-9)10(12)13;1-8-5-4-6-9(2,3)7-8/h3-6H,1H2,2H3,(H,12,13);8H,4-7H2,1-3H3
InChIKeyVHEJAKXOWYNCMG-UHFFFAOYSA-N
XLogP5.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.44
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 3-(2-methylprop-2-enoyloxy)benzoic acid;1,1,3-trimethylcyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enoyloxy)benzoic acid;1,1,3-trimethylcyclohexane?
The IUPAC name of 3-(2-methylprop-2-enoyloxy)benzoic acid;1,1,3-trimethylcyclohexane (CID 175132833) is 3-(2-methylprop-2-enoyloxy)benzoic acid;1,1,3-trimethylcyclohexane.
What is the SMILES notation for 3-(2-methylprop-2-enoyloxy)benzoic acid;1,1,3-trimethylcyclohexane?
The canonical SMILES for 3-(2-methylprop-2-enoyloxy)benzoic acid;1,1,3-trimethylcyclohexane is C=C(C)C(=O)Oc1cccc(C(=O)O)c1.CC1CCCC(C)(C)C1.
What is the InChIKey of 3-(2-methylprop-2-enoyloxy)benzoic acid;1,1,3-trimethylcyclohexane?
The InChIKey is VHEJAKXOWYNCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4.C9H18/c1-7(2)11(14)15-9-5-3-4-8(6-9)10(12)13;1-8-5-4-6-9(2,3)7-8/h3-6H,1H2,2H3,(H,12,13);8H,4-7H2,1-3H3.
What are the key properties of 3-(2-methylprop-2-enoyloxy)benzoic acid;1,1,3-trimethylcyclohexane?
3-(2-methylprop-2-enoyloxy)benzoic acid;1,1,3-trimethylcyclohexane has a molecular weight of 332.44 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enoyloxy)benzoic acid;1,1,3-trimethylcyclohexane is sourced from PubChem (CID 175132833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).