(2Z,4Z)-2,5-dimethyl-6-oxohepta-2,4-dienoic acid;(2Z,4Z)-6-oxohepta-2,4-dienoic acid;(2E,4E)-6-oxohepta-2,4-dienoic acid

C23H28O9 — CID 158800502

IUPAC(2Z,4Z)-2,5-dimethyl-6-oxohepta-2,4-dienoic acid;(2Z,4Z)-6-oxohepta-2,4-dienoic acid;(2E,4E)-6-oxohepta-2,4-dienoic acid
SMILESCC(=O)/C(C)=C\C=C(\C)C(=O)O.CC(=O)/C=C/C=C/C(=O)O.CC(=O)/C=C\C=C/C(=O)O
InChIInChI=1S/C9H12O3.2C7H8O3/c1-6(8(3)10)4-5-7(2)9(11)12;2*1-6(8)4-2-3-5-7(9)10/h4-5H,1-3H3,(H,11,12);2*2-5H,1H3,(H,9,10)/b6-4-,7-5-;4-2+,5-3+;4-2-,5-3-
InChIKeyITKQGFLKTHNOAP-CMUUDUQFSA-N
MW448.47 g/mol
LogP3.10
Rot. Bonds9

About (2Z,4Z)-2,5-dimethyl-6-oxohepta-2,4-dienoic acid;(2Z,4Z)-6-oxohepta-2,4-dienoic acid;(2E,4E)-6-oxohepta-2,4-dienoic acid

(2Z,4Z)-2,5-dimethyl-6-oxohepta-2,4-dienoic acid;(2Z,4Z)-6-oxohepta-2,4-dienoic acid;(2E,4E)-6-oxohepta-2,4-dienoic acid (PubChem CID 158800502) has the molecular formula C23H28O9 and a molecular weight of 448.47 g/mol. Its IUPAC name is (2Z,4Z)-2,5-dimethyl-6-oxohepta-2,4-dienoic acid;(2Z,4Z)-6-oxohepta-2,4-dienoic acid;(2E,4E)-6-oxohepta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4Z)-2,5-dimethyl-6-oxohepta-2,4-dienoic acid;(2Z,4Z)-6-oxohepta-2,4-dienoic acid;(2E,4E)-6-oxohepta-2,4-dienoic acid
PubChem CID158800502
Molecular FormulaC23H28O9
Molecular Weight448.47 g/mol
Exact Mass448.17
IUPAC Name(2Z,4Z)-2,5-dimethyl-6-oxohepta-2,4-dienoic acid;(2Z,4Z)-6-oxohepta-2,4-dienoic acid;(2E,4E)-6-oxohepta-2,4-dienoic acid
SMILESCC(=O)/C(C)=C\C=C(\C)C(=O)O.CC(=O)/C=C/C=C/C(=O)O.CC(=O)/C=C\C=C/C(=O)O
InChIInChI=1S/C9H12O3.2C7H8O3/c1-6(8(3)10)4-5-7(2)9(11)12;2*1-6(8)4-2-3-5-7(9)10/h4-5H,1-3H3,(H,11,12);2*2-5H,1H3,(H,9,10)/b6-4-,7-5-;4-2+,5-3+;4-2-,5-3-
InChIKeyITKQGFLKTHNOAP-CMUUDUQFSA-N
XLogP3.10
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2Z,4Z)-2,5-dimethyl-6-oxohepta-2,4-dienoic acid;(2Z,4Z)-6-oxohepta-2,4-dienoic acid;(2E,4E)-6-oxohepta-2,4-dienoic acid with MolForge

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Related Compounds

(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenoic acid
CID 59446216
(2E)-2,5-dimethylhexa-2,4-dienoic acid
CID 18632121
18-methyl-19-oxoicosa-2,5,7,9,11,13,15,17-octaenoic acid
CID 163043570
(3E,5Z,7E)-deca-3,5,7-triene-2,9-dione
CID 10749538
(2E,4E)-(1,6-13C2)hexa-2,4-dienedioic acid
CID 101364163
hexa-2,4-dienedioic acid
CID 310
(Z)-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid
CID 158960981
4-oxopent-2-enoic acid;hydrochloride
CID 174728720
but-2-enedioic acid;2-methylbut-2-enedioic acid
CID 173069076
(2Z,4E)-1-hydroxy-1,6-dioxohepta-2,4-dien-2-olate
CID 54724589
(2E,4E,6Z,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
CID 19609195
(3Z)-hepta-3,5-dien-2-one
CID 123850748

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2,5-dimethyl-6-oxohepta-2,4-dienoic acid;(2Z,4Z)-6-oxohepta-2,4-dienoic acid;(2E,4E)-6-oxohepta-2,4-dienoic acid?
The IUPAC name of (2Z,4Z)-2,5-dimethyl-6-oxohepta-2,4-dienoic acid;(2Z,4Z)-6-oxohepta-2,4-dienoic acid;(2E,4E)-6-oxohepta-2,4-dienoic acid (CID 158800502) is (2Z,4Z)-2,5-dimethyl-6-oxohepta-2,4-dienoic acid;(2Z,4Z)-6-oxohepta-2,4-dienoic acid;(2E,4E)-6-oxohepta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4Z)-2,5-dimethyl-6-oxohepta-2,4-dienoic acid;(2Z,4Z)-6-oxohepta-2,4-dienoic acid;(2E,4E)-6-oxohepta-2,4-dienoic acid?
The canonical SMILES for (2Z,4Z)-2,5-dimethyl-6-oxohepta-2,4-dienoic acid;(2Z,4Z)-6-oxohepta-2,4-dienoic acid;(2E,4E)-6-oxohepta-2,4-dienoic acid is CC(=O)/C(C)=C\C=C(\C)C(=O)O.CC(=O)/C=C/C=C/C(=O)O.CC(=O)/C=C\C=C/C(=O)O.
What is the InChIKey of (2Z,4Z)-2,5-dimethyl-6-oxohepta-2,4-dienoic acid;(2Z,4Z)-6-oxohepta-2,4-dienoic acid;(2E,4E)-6-oxohepta-2,4-dienoic acid?
The InChIKey is ITKQGFLKTHNOAP-CMUUDUQFSA-N. The full InChI is InChI=1S/C9H12O3.2C7H8O3/c1-6(8(3)10)4-5-7(2)9(11)12;2*1-6(8)4-2-3-5-7(9)10/h4-5H,1-3H3,(H,11,12);2*2-5H,1H3,(H,9,10)/b6-4-,7-5-;4-2+,5-3+;4-2-,5-3-.
What are the key properties of (2Z,4Z)-2,5-dimethyl-6-oxohepta-2,4-dienoic acid;(2Z,4Z)-6-oxohepta-2,4-dienoic acid;(2E,4E)-6-oxohepta-2,4-dienoic acid?
(2Z,4Z)-2,5-dimethyl-6-oxohepta-2,4-dienoic acid;(2Z,4Z)-6-oxohepta-2,4-dienoic acid;(2E,4E)-6-oxohepta-2,4-dienoic acid has a molecular weight of 448.47 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2,5-dimethyl-6-oxohepta-2,4-dienoic acid;(2Z,4Z)-6-oxohepta-2,4-dienoic acid;(2E,4E)-6-oxohepta-2,4-dienoic acid is sourced from PubChem (CID 158800502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).