4-(4-methyl-1-prop-2-enoyloxycyclohexyl)benzoic acid

C17H20O4 — CID 141348918

IUPAC4-(4-methyl-1-prop-2-enoyloxycyclohexyl)benzoic acid
SMILESC=CC(=O)OC1(c2ccc(C(=O)O)cc2)CCC(C)CC1
InChIInChI=1S/C17H20O4/c1-3-15(18)21-17(10-8-12(2)9-11-17)14-6-4-13(5-7-14)16(19)20/h3-7,12H,1,8-11H2,2H3,(H,19,20)
InChIKeyLBNBMRFRJHXRBH-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.52
Rot. Bonds4

About 4-(4-methyl-1-prop-2-enoyloxycyclohexyl)benzoic acid

4-(4-methyl-1-prop-2-enoyloxycyclohexyl)benzoic acid (PubChem CID 141348918) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 4-(4-methyl-1-prop-2-enoyloxycyclohexyl)benzoic acid.

Molecular Properties

Compound Name4-(4-methyl-1-prop-2-enoyloxycyclohexyl)benzoic acid
PubChem CID141348918
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name4-(4-methyl-1-prop-2-enoyloxycyclohexyl)benzoic acid
SMILESC=CC(=O)OC1(c2ccc(C(=O)O)cc2)CCC(C)CC1
InChIInChI=1S/C17H20O4/c1-3-15(18)21-17(10-8-12(2)9-11-17)14-6-4-13(5-7-14)16(19)20/h3-7,12H,1,8-11H2,2H3,(H,19,20)
InChIKeyLBNBMRFRJHXRBH-UHFFFAOYSA-N
XLogP3.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1-prop-2-enoyloxycyclohexyl)benzoic acid?
The IUPAC name of 4-(4-methyl-1-prop-2-enoyloxycyclohexyl)benzoic acid (CID 141348918) is 4-(4-methyl-1-prop-2-enoyloxycyclohexyl)benzoic acid.
What is the SMILES notation for 4-(4-methyl-1-prop-2-enoyloxycyclohexyl)benzoic acid?
The canonical SMILES for 4-(4-methyl-1-prop-2-enoyloxycyclohexyl)benzoic acid is C=CC(=O)OC1(c2ccc(C(=O)O)cc2)CCC(C)CC1.
What is the InChIKey of 4-(4-methyl-1-prop-2-enoyloxycyclohexyl)benzoic acid?
The InChIKey is LBNBMRFRJHXRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-3-15(18)21-17(10-8-12(2)9-11-17)14-6-4-13(5-7-14)16(19)20/h3-7,12H,1,8-11H2,2H3,(H,19,20).
What are the key properties of 4-(4-methyl-1-prop-2-enoyloxycyclohexyl)benzoic acid?
4-(4-methyl-1-prop-2-enoyloxycyclohexyl)benzoic acid has a molecular weight of 288.34 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1-prop-2-enoyloxycyclohexyl)benzoic acid is sourced from PubChem (CID 141348918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).