1-[2-(2-methylprop-2-enoyloxy)butyl]cyclohexane-1,2-dicarboxylic acid

C16H24O6 — CID 66742510

IUPAC1-[2-(2-methylprop-2-enoyloxy)butyl]cyclohexane-1,2-dicarboxylic acid
SMILESC=C(C)C(=O)OC(CC)CC1(C(=O)O)CCCCC1C(=O)O
InChIInChI=1S/C16H24O6/c1-4-11(22-14(19)10(2)3)9-16(15(20)21)8-6-5-7-12(16)13(17)18/h11-12H,2,4-9H2,1,3H3,(H,17,18)(H,20,21)
InChIKeyYXYUPKVMUOSIAF-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.62
Rot. Bonds7

About 1-[2-(2-methylprop-2-enoyloxy)butyl]cyclohexane-1,2-dicarboxylic acid

1-[2-(2-methylprop-2-enoyloxy)butyl]cyclohexane-1,2-dicarboxylic acid (PubChem CID 66742510) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is 1-[2-(2-methylprop-2-enoyloxy)butyl]cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methylprop-2-enoyloxy)butyl]cyclohexane-1,2-dicarboxylic acid
PubChem CID66742510
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name1-[2-(2-methylprop-2-enoyloxy)butyl]cyclohexane-1,2-dicarboxylic acid
SMILESC=C(C)C(=O)OC(CC)CC1(C(=O)O)CCCCC1C(=O)O
InChIInChI=1S/C16H24O6/c1-4-11(22-14(19)10(2)3)9-16(15(20)21)8-6-5-7-12(16)13(17)18/h11-12H,2,4-9H2,1,3H3,(H,17,18)(H,20,21)
InChIKeyYXYUPKVMUOSIAF-UHFFFAOYSA-N
XLogP2.62
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(2-methylprop-2-enoyloxy)butyl]cyclohexane-1,2-dicarboxylic 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 1-[2-(2-methylprop-2-enoyloxy)butyl]cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 1-[2-(2-methylprop-2-enoyloxy)butyl]cyclohexane-1,2-dicarboxylic acid (CID 66742510) is 1-[2-(2-methylprop-2-enoyloxy)butyl]cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 1-[2-(2-methylprop-2-enoyloxy)butyl]cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 1-[2-(2-methylprop-2-enoyloxy)butyl]cyclohexane-1,2-dicarboxylic acid is C=C(C)C(=O)OC(CC)CC1(C(=O)O)CCCCC1C(=O)O.
What is the InChIKey of 1-[2-(2-methylprop-2-enoyloxy)butyl]cyclohexane-1,2-dicarboxylic acid?
The InChIKey is YXYUPKVMUOSIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O6/c1-4-11(22-14(19)10(2)3)9-16(15(20)21)8-6-5-7-12(16)13(17)18/h11-12H,2,4-9H2,1,3H3,(H,17,18)(H,20,21).
What are the key properties of 1-[2-(2-methylprop-2-enoyloxy)butyl]cyclohexane-1,2-dicarboxylic acid?
1-[2-(2-methylprop-2-enoyloxy)butyl]cyclohexane-1,2-dicarboxylic acid has a molecular weight of 312.36 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylprop-2-enoyloxy)butyl]cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 66742510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).