(E)-4-methylhex-2-enedioic acid

C7H10O4 — CID 102597366

IUPAC(E)-4-methylhex-2-enedioic acid
SMILESCC(/C=C/C(=O)O)CC(=O)O
InChIInChI=1S/C7H10O4/c1-5(4-7(10)11)2-3-6(8)9/h2-3,5H,4H2,1H3,(H,8,9)(H,10,11)/b3-2+
InChIKeyFZDSXVFEFCFPAE-NSCUHMNNSA-N
MW158.15 g/mol
LogP0.74
Rot. Bonds4

About (E)-4-methylhex-2-enedioic acid

(E)-4-methylhex-2-enedioic acid (PubChem CID 102597366) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is (E)-4-methylhex-2-enedioic acid.

Molecular Properties

Compound Name(E)-4-methylhex-2-enedioic acid
PubChem CID102597366
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name(E)-4-methylhex-2-enedioic acid
SMILESCC(/C=C/C(=O)O)CC(=O)O
InChIInChI=1S/C7H10O4/c1-5(4-7(10)11)2-3-6(8)9/h2-3,5H,4H2,1H3,(H,8,9)(H,10,11)/b3-2+
InChIKeyFZDSXVFEFCFPAE-NSCUHMNNSA-N
XLogP0.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-methylhex-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methylhepta-2,6-dienoic acid
CID 123607563
(E)-4-methyltetradec-2-enoic acid
CID 173352049
(Z)-3-methyldec-4-enoic acid
CID 131751127
(Z,3R)-3-methyldec-4-enoic acid
CID 162918439
3-methyldec-4-enoic acid
CID 579940
4-ethylhepta-2,5-dienedioic acid
CID 54361689
(E)-4-fluoropent-2-enoic acid
CID 87509994
4-methyl-5-[2-(2-propoxyethoxy)ethoxy]pent-2-enoic acid
CID 91252711
(E,4S)-4-aminopent-2-enoic acid;hydrochloride
CID 87478864
4-methyl-6-phenylhex-2-enoic acid
CID 70467961
(2E,5E)-4-[(E)-2-carboxyethenyl]hepta-2,5-dienedioic acid
CID 59008552
3-methylbutanoic acid
CID 20849036

Frequently Asked Questions

What is the IUPAC name of (E)-4-methylhex-2-enedioic acid?
The IUPAC name of (E)-4-methylhex-2-enedioic acid (CID 102597366) is (E)-4-methylhex-2-enedioic acid.
What is the SMILES notation for (E)-4-methylhex-2-enedioic acid?
The canonical SMILES for (E)-4-methylhex-2-enedioic acid is CC(/C=C/C(=O)O)CC(=O)O.
What is the InChIKey of (E)-4-methylhex-2-enedioic acid?
The InChIKey is FZDSXVFEFCFPAE-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H10O4/c1-5(4-7(10)11)2-3-6(8)9/h2-3,5H,4H2,1H3,(H,8,9)(H,10,11)/b3-2+.
What are the key properties of (E)-4-methylhex-2-enedioic acid?
(E)-4-methylhex-2-enedioic acid has a molecular weight of 158.15 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methylhex-2-enedioic acid is sourced from PubChem (CID 102597366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).