1-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid

C15H22O6 — CID 23153638

IUPAC1-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid
SMILESC=C(C)C(=O)OCCCC1(C(=O)O)CCCCC1C(=O)O
InChIInChI=1S/C15H22O6/c1-10(2)13(18)21-9-5-8-15(14(19)20)7-4-3-6-11(15)12(16)17/h11H,1,3-9H2,2H3,(H,16,17)(H,19,20)
InChIKeyPHFNKBWKRCHCKT-UHFFFAOYSA-N
MW298.33 g/mol
LogP2.23
Rot. Bonds7

About 1-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid

1-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid (PubChem CID 23153638) has the molecular formula C15H22O6 and a molecular weight of 298.33 g/mol. Its IUPAC name is 1-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid
PubChem CID23153638
Molecular FormulaC15H22O6
Molecular Weight298.33 g/mol
Exact Mass298.14
IUPAC Name1-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid
SMILESC=C(C)C(=O)OCCCC1(C(=O)O)CCCCC1C(=O)O
InChIInChI=1S/C15H22O6/c1-10(2)13(18)21-9-5-8-15(14(19)20)7-4-3-6-11(15)12(16)17/h11H,1,3-9H2,2H3,(H,16,17)(H,19,20)
InChIKeyPHFNKBWKRCHCKT-UHFFFAOYSA-N
XLogP2.23
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 1-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid (CID 23153638) is 1-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 1-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 1-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid is C=C(C)C(=O)OCCCC1(C(=O)O)CCCCC1C(=O)O.
What is the InChIKey of 1-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid?
The InChIKey is PHFNKBWKRCHCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-10(2)13(18)21-9-5-8-15(14(19)20)7-4-3-6-11(15)12(16)17/h11H,1,3-9H2,2H3,(H,16,17)(H,19,20).
What are the key properties of 1-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid?
1-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid has a molecular weight of 298.33 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 23153638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).