(E)-4-methylhex-3-enoic acid

C7H12O2 — CID 14197237

IUPAC(E)-4-methylhex-3-enoic acid
SMILESCC/C(C)=C/CC(=O)O
InChIInChI=1S/C7H12O2/c1-3-6(2)4-5-7(8)9/h4H,3,5H2,1-2H3,(H,8,9)/b6-4+
InChIKeyVKWJULLMBKNPEC-GQCTYLIASA-N
MW128.17 g/mol
LogP1.82
Rot. Bonds3

About (E)-4-methylhex-3-enoic acid

(E)-4-methylhex-3-enoic acid (PubChem CID 14197237) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (E)-4-methylhex-3-enoic acid.

Molecular Properties

Compound Name(E)-4-methylhex-3-enoic acid
PubChem CID14197237
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(E)-4-methylhex-3-enoic acid
SMILESCC/C(C)=C/CC(=O)O
InChIInChI=1S/C7H12O2/c1-3-6(2)4-5-7(8)9/h4H,3,5H2,1-2H3,(H,8,9)/b6-4+
InChIKeyVKWJULLMBKNPEC-GQCTYLIASA-N
XLogP1.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-methylhex-3-enoic acid
CID 14197236
(3Z)-4-methylhepta-3,6-dienoic acid
CID 14197243
(E)-5-methylhept-4-enoic acid
CID 83694352
4,5-dimethylocta-3,5-dienedioic acid
CID 57299437
4,8-dimethylnona-3,7-dienoic acid;(2E)-3,7-dimethylocta-2,6-dienoic acid
CID 160780461
(2E)-3,7-dimethylnona-2,6-dienoic acid
CID 170842129
(E)-3-methylpent-2-enoic acid
CID 5473433
4-hydroxyhept-3-enoic acid
CID 88690122
(E,3R)-3-ethyl-7-methylnon-6-enoic acid
CID 87408150
3-ethyl-7-methylnon-6-enoic acid
CID 118483978
(Z)-4-nitrohex-3-enoic acid
CID 123431582
methane;(E)-3-methylhex-3-ene
CID 157350431

Frequently Asked Questions

What is the IUPAC name of (E)-4-methylhex-3-enoic acid?
The IUPAC name of (E)-4-methylhex-3-enoic acid (CID 14197237) is (E)-4-methylhex-3-enoic acid.
What is the SMILES notation for (E)-4-methylhex-3-enoic acid?
The canonical SMILES for (E)-4-methylhex-3-enoic acid is CC/C(C)=C/CC(=O)O.
What is the InChIKey of (E)-4-methylhex-3-enoic acid?
The InChIKey is VKWJULLMBKNPEC-GQCTYLIASA-N. The full InChI is InChI=1S/C7H12O2/c1-3-6(2)4-5-7(8)9/h4H,3,5H2,1-2H3,(H,8,9)/b6-4+.
What are the key properties of (E)-4-methylhex-3-enoic acid?
(E)-4-methylhex-3-enoic acid has a molecular weight of 128.17 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methylhex-3-enoic acid is sourced from PubChem (CID 14197237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).