2-methylidene-4-octa-3,5-dienoxybutanoic acid

C13H20O3 — CID 87090778

IUPAC2-methylidene-4-octa-3,5-dienoxybutanoic acid
SMILESC=C(CCOCCC=CC=CCC)C(=O)O
InChIInChI=1S/C13H20O3/c1-3-4-5-6-7-8-10-16-11-9-12(2)13(14)15/h4-7H,2-3,8-11H2,1H3,(H,14,15)
InChIKeyFAUAVMMVGWASQS-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.95
Rot. Bonds9

About 2-methylidene-4-octa-3,5-dienoxybutanoic acid

2-methylidene-4-octa-3,5-dienoxybutanoic acid (PubChem CID 87090778) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-methylidene-4-octa-3,5-dienoxybutanoic acid.

Molecular Properties

Compound Name2-methylidene-4-octa-3,5-dienoxybutanoic acid
PubChem CID87090778
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-methylidene-4-octa-3,5-dienoxybutanoic acid
SMILESC=C(CCOCCC=CC=CCC)C(=O)O
InChIInChI=1S/C13H20O3/c1-3-4-5-6-7-8-10-16-11-9-12(2)13(14)15/h4-7H,2-3,8-11H2,1H3,(H,14,15)
InChIKeyFAUAVMMVGWASQS-UHFFFAOYSA-N
XLogP2.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-but-3-enoxy-2-methylidenebutanoic acid
CID 89346702
4-(2-ethoxyethoxy)-2-methylidenebutanoic acid
CID 22662596
4-(2-ethoxyethoxy)-2-methylidenebutanoic acid;ethyl prop-2-enoate
CID 161209562
2-methylidene-6-propoxyhexanoic acid
CID 54278794
7-hexoxy-2-methylideneheptanoic acid
CID 141336232
dodeca-7,9-dienoic acid
CID 78383934
(6E,8E)-undeca-6,8-dien-2-one
CID 91753286
(7E,9E,11Z,13E,15E,17Z)-icosa-7,9,11,13,15,17-hexaenoic acid
CID 138240302
(9E,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoic acid
CID 35025837
(3Z,5E)-octa-3,5-dien-2-one
CID 6428552
5-(5-ethoxy-2-methylidenepentanoyl)oxy-2-methylidenepentanoic acid
CID 91518371
[(9Z,11Z)-tetradeca-9,11-dienyl] (11Z,13Z)-hexadeca-11,13-dienoate
CID 175816594

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-octa-3,5-dienoxybutanoic acid?
The IUPAC name of 2-methylidene-4-octa-3,5-dienoxybutanoic acid (CID 87090778) is 2-methylidene-4-octa-3,5-dienoxybutanoic acid.
What is the SMILES notation for 2-methylidene-4-octa-3,5-dienoxybutanoic acid?
The canonical SMILES for 2-methylidene-4-octa-3,5-dienoxybutanoic acid is C=C(CCOCCC=CC=CCC)C(=O)O.
What is the InChIKey of 2-methylidene-4-octa-3,5-dienoxybutanoic acid?
The InChIKey is FAUAVMMVGWASQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-4-5-6-7-8-10-16-11-9-12(2)13(14)15/h4-7H,2-3,8-11H2,1H3,(H,14,15).
What are the key properties of 2-methylidene-4-octa-3,5-dienoxybutanoic acid?
2-methylidene-4-octa-3,5-dienoxybutanoic acid has a molecular weight of 224.30 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-octa-3,5-dienoxybutanoic acid is sourced from PubChem (CID 87090778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).