(4E)-4-methyl-3-oxohepta-4,6-dienoic acid

C8H10O3 — CID 88512756

IUPAC(4E)-4-methyl-3-oxohepta-4,6-dienoic acid
SMILESC=C/C=C(\C)C(=O)CC(=O)O
InChIInChI=1S/C8H10O3/c1-3-4-6(2)7(9)5-8(10)11/h3-4H,1,5H2,2H3,(H,10,11)/b6-4+
InChIKeyLNDRWVVLARIGIA-GQCTYLIASA-N
MW154.16 g/mol
LogP1.16
Rot. Bonds4

About (4E)-4-methyl-3-oxohepta-4,6-dienoic acid

(4E)-4-methyl-3-oxohepta-4,6-dienoic acid (PubChem CID 88512756) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (4E)-4-methyl-3-oxohepta-4,6-dienoic acid.

Molecular Properties

Compound Name(4E)-4-methyl-3-oxohepta-4,6-dienoic acid
PubChem CID88512756
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(4E)-4-methyl-3-oxohepta-4,6-dienoic acid
SMILESC=C/C=C(\C)C(=O)CC(=O)O
InChIInChI=1S/C8H10O3/c1-3-4-6(2)7(9)5-8(10)11/h3-4H,1,5H2,2H3,(H,10,11)/b6-4+
InChIKeyLNDRWVVLARIGIA-GQCTYLIASA-N
XLogP1.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

buta-1,3-diene;propanedioic acid
CID 122461573
(2E,3Z)-3-methyl-2-prop-2-enylidenehexa-3,5-dienoic acid
CID 143334780
ethenol;3-oxobutanoic acid
CID 87303365
butane;(2E)-N,2-dimethylpenta-2,4-dienamide
CID 143504833
acetic acid;buta-1,3-diene-1,1-diol
CID 174422990
4-methyldeca-1,3-diene-5,6-dione
CID 91542412
4-oxo-4-[[(2E)-penta-2,4-dien-2-yl]amino]butanoic acid
CID 166824221
2-[(2E)-penta-2,4-dien-2-yl]oxyacetic acid
CID 171093400
3-ethylidenehepta-4,6-dienoic acid
CID 90984138
(3Z,5E)-4-methyl-5-nitrohepta-1,3,5-triene
CID 143929994
N-[(1E)-1-hydroxybuta-1,3-dienyl]acetamide
CID 89197729
ethenyl hydrogen carbonate;2-methylpenta-2,4-dienoic acid
CID 173185262

Frequently Asked Questions

What is the IUPAC name of (4E)-4-methyl-3-oxohepta-4,6-dienoic acid?
The IUPAC name of (4E)-4-methyl-3-oxohepta-4,6-dienoic acid (CID 88512756) is (4E)-4-methyl-3-oxohepta-4,6-dienoic acid.
What is the SMILES notation for (4E)-4-methyl-3-oxohepta-4,6-dienoic acid?
The canonical SMILES for (4E)-4-methyl-3-oxohepta-4,6-dienoic acid is C=C/C=C(\C)C(=O)CC(=O)O.
What is the InChIKey of (4E)-4-methyl-3-oxohepta-4,6-dienoic acid?
The InChIKey is LNDRWVVLARIGIA-GQCTYLIASA-N. The full InChI is InChI=1S/C8H10O3/c1-3-4-6(2)7(9)5-8(10)11/h3-4H,1,5H2,2H3,(H,10,11)/b6-4+.
What are the key properties of (4E)-4-methyl-3-oxohepta-4,6-dienoic acid?
(4E)-4-methyl-3-oxohepta-4,6-dienoic acid has a molecular weight of 154.16 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-methyl-3-oxohepta-4,6-dienoic acid is sourced from PubChem (CID 88512756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).