3-ethylidenehepta-4,6-dienoic acid

C9H12O2 — CID 90984138

IUPAC3-ethylidenehepta-4,6-dienoic acid
SMILESC=CC=CC(=CC)CC(=O)O
InChIInChI=1S/C9H12O2/c1-3-5-6-8(4-2)7-9(10)11/h3-6H,1,7H2,2H3,(H,10,11)
InChIKeyMGDBYAMXXJSQDJ-UHFFFAOYSA-N
MW152.19 g/mol
LogP2.15
Rot. Bonds4

About 3-ethylidenehepta-4,6-dienoic acid

3-ethylidenehepta-4,6-dienoic acid (PubChem CID 90984138) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 3-ethylidenehepta-4,6-dienoic acid.

Molecular Properties

Compound Name3-ethylidenehepta-4,6-dienoic acid
PubChem CID90984138
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name3-ethylidenehepta-4,6-dienoic acid
SMILESC=CC=CC(=CC)CC(=O)O
InChIInChI=1S/C9H12O2/c1-3-5-6-8(4-2)7-9(10)11/h3-6H,1,7H2,2H3,(H,10,11)
InChIKeyMGDBYAMXXJSQDJ-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-ethylidenehepta-4,6-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;(4Z,5Z)-4-ethylidene-2-oxoocta-5,7-dienoic acid
CID 143265968
2-[[(4Z,5Z)-4-ethylideneocta-5,7-dienoyl]amino]pentanedioic acid
CID 145377840
(2R,4Z,5Z)-2-amino-4-ethylideneocta-5,7-dienoic acid
CID 146649344
N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]acetamide
CID 122535321
ethane;(3Z,5Z)-5-ethylhepta-1,3,5-triene
CID 145142585
(3Z,5Z)-5-ethylhepta-1,3,5-triene;methane
CID 143680457
(4Z,5Z)-4-ethylideneocta-5,7-dien-1-ol
CID 89317251
2-(dimethylamino)acetic acid;(3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene
CID 145170354
ethane;(3Z,4Z)-3-ethylidene-1-(4-hydroxyphenyl)hepta-4,6-dien-1-one
CID 142823249
N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]butanamide
CID 167457562
buta-1,3-diene;propanedioic acid
CID 122461573
(3Z,5Z)-5-ethylidenedodeca-1,3-diene
CID 143713569

Frequently Asked Questions

What is the IUPAC name of 3-ethylidenehepta-4,6-dienoic acid?
The IUPAC name of 3-ethylidenehepta-4,6-dienoic acid (CID 90984138) is 3-ethylidenehepta-4,6-dienoic acid.
What is the SMILES notation for 3-ethylidenehepta-4,6-dienoic acid?
The canonical SMILES for 3-ethylidenehepta-4,6-dienoic acid is C=CC=CC(=CC)CC(=O)O.
What is the InChIKey of 3-ethylidenehepta-4,6-dienoic acid?
The InChIKey is MGDBYAMXXJSQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-3-5-6-8(4-2)7-9(10)11/h3-6H,1,7H2,2H3,(H,10,11).
What are the key properties of 3-ethylidenehepta-4,6-dienoic acid?
3-ethylidenehepta-4,6-dienoic acid has a molecular weight of 152.19 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylidenehepta-4,6-dienoic acid is sourced from PubChem (CID 90984138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).