(4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid

C14H20O4 — CID 5310782

IUPAC(4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid
SMILESCC(C)=CC/C=C1\CCC(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C14H20O4/c1-9(2)4-3-5-10-6-7-11(13(15)16)12(8-10)14(17)18/h4-5,11-12H,3,6-8H2,1-2H3,(H,15,16)(H,17,18)/b10-5+
InChIKeyHDZCYWICCGGCST-BJMVGYQFSA-N
MW252.31 g/mol
LogP2.85
Rot. Bonds4

About (4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid

(4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid (PubChem CID 5310782) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid
PubChem CID5310782
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid
SMILESCC(C)=CC/C=C1\CCC(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C14H20O4/c1-9(2)4-3-5-10-6-7-11(13(15)16)12(8-10)14(17)18/h4-5,11-12H,3,6-8H2,1-2H3,(H,15,16)(H,17,18)/b10-5+
InChIKeyHDZCYWICCGGCST-BJMVGYQFSA-N
XLogP2.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of (4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid (CID 5310782) is (4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for (4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for (4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid is CC(C)=CC/C=C1\CCC(C(=O)O)C(C(=O)O)C1.
What is the InChIKey of (4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid?
The InChIKey is HDZCYWICCGGCST-BJMVGYQFSA-N. The full InChI is InChI=1S/C14H20O4/c1-9(2)4-3-5-10-6-7-11(13(15)16)12(8-10)14(17)18/h4-5,11-12H,3,6-8H2,1-2H3,(H,15,16)(H,17,18)/b10-5+.
What are the key properties of (4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid?
(4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 5310782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).