2-methyl-3-methylidenehepta-4,6-dienoic acid

C9H12O2 — CID 123881666

IUPAC2-methyl-3-methylidenehepta-4,6-dienoic acid
SMILESC=CC=CC(=C)C(C)C(=O)O
InChIInChI=1S/C9H12O2/c1-4-5-6-7(2)8(3)9(10)11/h4-6,8H,1-2H2,3H3,(H,10,11)
InChIKeyJZUJFEBMUUJVGZ-UHFFFAOYSA-N
MW152.19 g/mol
LogP2.01
Rot. Bonds4

About 2-methyl-3-methylidenehepta-4,6-dienoic acid

2-methyl-3-methylidenehepta-4,6-dienoic acid (PubChem CID 123881666) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2-methyl-3-methylidenehepta-4,6-dienoic acid.

Molecular Properties

Compound Name2-methyl-3-methylidenehepta-4,6-dienoic acid
PubChem CID123881666
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2-methyl-3-methylidenehepta-4,6-dienoic acid
SMILESC=CC=CC(=C)C(C)C(=O)O
InChIInChI=1S/C9H12O2/c1-4-5-6-7(2)8(3)9(10)11/h4-6,8H,1-2H2,3H3,(H,10,11)
InChIKeyJZUJFEBMUUJVGZ-UHFFFAOYSA-N
XLogP2.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-5-methylidenehepta-1,3-diene
CID 123730228
(3E)-2-methylhexa-3,5-dienoic acid
CID 22754992
diethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]propanedioate
CID 143898880
2-methyl-3-methylidenebutanedioic acid;zirconium
CID 87439883
(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid
CID 142066465
ethane;(3Z)-6-methyl-5-methylideneocta-1,3-diene;hydroiodide
CID 143199544
bis((2E)-penta-2,4-dienoate);bis(propan-2-olate);titanium(4+)
CID 102429681
(5Z)-4-methylideneocta-5,7-dien-3-ol
CID 143759474
3-ethylidene-2-methylhex-5-enoic acid
CID 173012377
2-methylidenehexa-3,5-dienoic acid;hydrate
CID 87513549
benzene;(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraene;ethane;methane
CID 164901853
(2S,5Z)-2-amino-4-methylideneocta-5,7-dienoic acid
CID 162530596

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-methylidenehepta-4,6-dienoic acid?
The IUPAC name of 2-methyl-3-methylidenehepta-4,6-dienoic acid (CID 123881666) is 2-methyl-3-methylidenehepta-4,6-dienoic acid.
What is the SMILES notation for 2-methyl-3-methylidenehepta-4,6-dienoic acid?
The canonical SMILES for 2-methyl-3-methylidenehepta-4,6-dienoic acid is C=CC=CC(=C)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-methylidenehepta-4,6-dienoic acid?
The InChIKey is JZUJFEBMUUJVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-4-5-6-7(2)8(3)9(10)11/h4-6,8H,1-2H2,3H3,(H,10,11).
What are the key properties of 2-methyl-3-methylidenehepta-4,6-dienoic acid?
2-methyl-3-methylidenehepta-4,6-dienoic acid has a molecular weight of 152.19 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-methylidenehepta-4,6-dienoic acid is sourced from PubChem (CID 123881666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).