4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylic acid

C11H16O4 — CID 23295551

IUPAC4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OC1CCC(C(=O)O)CC1
InChIInChI=1S/C11H16O4/c1-7(2)11(14)15-9-5-3-8(4-6-9)10(12)13/h8-9H,1,3-6H2,2H3,(H,12,13)
InChIKeyGAPDOPVCTYYZPT-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.75
Rot. Bonds3

About 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylic acid

4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylic acid (PubChem CID 23295551) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylic acid
PubChem CID23295551
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OC1CCC(C(=O)O)CC1
InChIInChI=1S/C11H16O4/c1-7(2)11(14)15-9-5-3-8(4-6-9)10(12)13/h8-9H,1,3-6H2,2H3,(H,12,13)
InChIKeyGAPDOPVCTYYZPT-UHFFFAOYSA-N
XLogP1.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.75
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-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylic acid (CID 23295551) is 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylic acid is C=C(C)C(=O)OC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylic acid?
The InChIKey is GAPDOPVCTYYZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(2)11(14)15-9-5-3-8(4-6-9)10(12)13/h8-9H,1,3-6H2,2H3,(H,12,13).
What are the key properties of 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylic acid?
4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23295551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).