1-(1-hydroxyethyl)-3-methyl-2-prop-2-enoylcyclohexane-1,2-dicarboxylic acid

C14H20O6 — CID 174494346

IUPAC1-(1-hydroxyethyl)-3-methyl-2-prop-2-enoylcyclohexane-1,2-dicarboxylic acid
SMILESC=CC(=O)C1(C(=O)O)C(C)CCCC1(C(=O)O)C(C)O
InChIInChI=1S/C14H20O6/c1-4-10(16)14(12(19)20)8(2)6-5-7-13(14,9(3)15)11(17)18/h4,8-9,15H,1,5-7H2,2-3H3,(H,17,18)(H,19,20)
InChIKeyQHMQUGWZCYCCJO-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.08
Rot. Bonds5

About 1-(1-hydroxyethyl)-3-methyl-2-prop-2-enoylcyclohexane-1,2-dicarboxylic acid

1-(1-hydroxyethyl)-3-methyl-2-prop-2-enoylcyclohexane-1,2-dicarboxylic acid (PubChem CID 174494346) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-(1-hydroxyethyl)-3-methyl-2-prop-2-enoylcyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-(1-hydroxyethyl)-3-methyl-2-prop-2-enoylcyclohexane-1,2-dicarboxylic acid
PubChem CID174494346
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name1-(1-hydroxyethyl)-3-methyl-2-prop-2-enoylcyclohexane-1,2-dicarboxylic acid
SMILESC=CC(=O)C1(C(=O)O)C(C)CCCC1(C(=O)O)C(C)O
InChIInChI=1S/C14H20O6/c1-4-10(16)14(12(19)20)8(2)6-5-7-13(14,9(3)15)11(17)18/h4,8-9,15H,1,5-7H2,2-3H3,(H,17,18)(H,19,20)
InChIKeyQHMQUGWZCYCCJO-UHFFFAOYSA-N
XLogP1.08
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-(1-hydroxyethyl)-3-methyl-2-prop-2-enoylcyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 1-(1-hydroxyethyl)-3-methyl-2-prop-2-enoylcyclohexane-1,2-dicarboxylic acid (CID 174494346) is 1-(1-hydroxyethyl)-3-methyl-2-prop-2-enoylcyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 1-(1-hydroxyethyl)-3-methyl-2-prop-2-enoylcyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 1-(1-hydroxyethyl)-3-methyl-2-prop-2-enoylcyclohexane-1,2-dicarboxylic acid is C=CC(=O)C1(C(=O)O)C(C)CCCC1(C(=O)O)C(C)O.
What is the InChIKey of 1-(1-hydroxyethyl)-3-methyl-2-prop-2-enoylcyclohexane-1,2-dicarboxylic acid?
The InChIKey is QHMQUGWZCYCCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-4-10(16)14(12(19)20)8(2)6-5-7-13(14,9(3)15)11(17)18/h4,8-9,15H,1,5-7H2,2-3H3,(H,17,18)(H,19,20).
What are the key properties of 1-(1-hydroxyethyl)-3-methyl-2-prop-2-enoylcyclohexane-1,2-dicarboxylic acid?
1-(1-hydroxyethyl)-3-methyl-2-prop-2-enoylcyclohexane-1,2-dicarboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxyethyl)-3-methyl-2-prop-2-enoylcyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 174494346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).