(2E)-6-methylhepta-2,5-dienoic acid

C8H12O2 — CID 55299219

IUPAC(2E)-6-methylhepta-2,5-dienoic acid
SMILESCC(C)=CC/C=C/C(=O)O
InChIInChI=1S/C8H12O2/c1-7(2)5-3-4-6-8(9)10/h4-6H,3H2,1-2H3,(H,9,10)/b6-4+
InChIKeyKAOIUBQTTZGFFJ-GQCTYLIASA-N
MW140.18 g/mol
LogP1.98
Rot. Bonds3

About (2E)-6-methylhepta-2,5-dienoic acid

(2E)-6-methylhepta-2,5-dienoic acid (PubChem CID 55299219) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (2E)-6-methylhepta-2,5-dienoic acid.

Molecular Properties

Compound Name(2E)-6-methylhepta-2,5-dienoic acid
PubChem CID55299219
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(2E)-6-methylhepta-2,5-dienoic acid
SMILESCC(C)=CC/C=C/C(=O)O
InChIInChI=1S/C8H12O2/c1-7(2)5-3-4-6-8(9)10/h4-6H,3H2,1-2H3,(H,9,10)/b6-4+
InChIKeyKAOIUBQTTZGFFJ-GQCTYLIASA-N
XLogP1.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

hepta-2,5-dienedioic acid
CID 74058962
(E)-4-(3-methylbut-2-enylamino)but-2-enoic acid
CID 106190508
(3Z)-2,7-dimethylocta-1,3,6-triene;ethene
CID 143233879
ethyl 6-methylhepta-2,5-dienoate
CID 71346982
(E)-pent-2-enoic acid
CID 638122
(2E,5E,7E)-7-hydroxy-6-methoxynona-2,5,7-trienoic acid
CID 89458593
(E)-hex-2-enoic acid
CID 5282707
pent-2-enoic acid;hydrochloride
CID 156883966
(2Z)-5-methylhexa-2,5-dienoic acid
CID 55299633
(Z)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid
CID 141051192
(E)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid
CID 87169103
(Z)-4-(methylamino)but-2-enoic acid
CID 148708866

Frequently Asked Questions

What is the IUPAC name of (2E)-6-methylhepta-2,5-dienoic acid?
The IUPAC name of (2E)-6-methylhepta-2,5-dienoic acid (CID 55299219) is (2E)-6-methylhepta-2,5-dienoic acid.
What is the SMILES notation for (2E)-6-methylhepta-2,5-dienoic acid?
The canonical SMILES for (2E)-6-methylhepta-2,5-dienoic acid is CC(C)=CC/C=C/C(=O)O.
What is the InChIKey of (2E)-6-methylhepta-2,5-dienoic acid?
The InChIKey is KAOIUBQTTZGFFJ-GQCTYLIASA-N. The full InChI is InChI=1S/C8H12O2/c1-7(2)5-3-4-6-8(9)10/h4-6H,3H2,1-2H3,(H,9,10)/b6-4+.
What are the key properties of (2E)-6-methylhepta-2,5-dienoic acid?
(2E)-6-methylhepta-2,5-dienoic acid has a molecular weight of 140.18 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-methylhepta-2,5-dienoic acid is sourced from PubChem (CID 55299219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).