2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid

C15H22O6 — CID 18626843

IUPAC2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OC(C)COC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C15H22O6/c1-9(2)14(18)21-10(3)8-20-15(19)12-7-5-4-6-11(12)13(16)17/h10-12H,1,4-8H2,2-3H3,(H,16,17)
InChIKeyJWMBWIPYJOFXIU-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.93
Rot. Bonds6

About 2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid

2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 18626843) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID18626843
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OC(C)COC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C15H22O6/c1-9(2)14(18)21-10(3)8-20-15(19)12-7-5-4-6-11(12)13(16)17/h10-12H,1,4-8H2,2-3H3,(H,16,17)
InChIKeyJWMBWIPYJOFXIU-UHFFFAOYSA-N
XLogP1.93
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid 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 2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid (CID 18626843) is 2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid is C=C(C)C(=O)OC(C)COC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is JWMBWIPYJOFXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-9(2)14(18)21-10(3)8-20-15(19)12-7-5-4-6-11(12)13(16)17/h10-12H,1,4-8H2,2-3H3,(H,16,17).
What are the key properties of 2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid?
2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 18626843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).