5-methoxypenta-2,4-dienoic acid

C6H8O3 — CID 54531073

IUPAC5-methoxypenta-2,4-dienoic acid
SMILESCOC=CC=CC(=O)O
InChIInChI=1S/C6H8O3/c1-9-5-3-2-4-6(7)8/h2-5H,1H3,(H,7,8)
InChIKeyYWOQEVRXWCTXSQ-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.79
Rot. Bonds3

About 5-methoxypenta-2,4-dienoic acid

5-methoxypenta-2,4-dienoic acid (PubChem CID 54531073) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 5-methoxypenta-2,4-dienoic acid.

Molecular Properties

Compound Name5-methoxypenta-2,4-dienoic acid
PubChem CID54531073
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name5-methoxypenta-2,4-dienoic acid
SMILESCOC=CC=CC(=O)O
InChIInChI=1S/C6H8O3/c1-9-5-3-2-4-6(7)8/h2-5H,1H3,(H,7,8)
InChIKeyYWOQEVRXWCTXSQ-UHFFFAOYSA-N
XLogP0.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;3-methoxyprop-2-enoic acid
CID 175287980
hexa-2,4-dienedioic acid
CID 310
(2E,4E)-(1,6-13C2)hexa-2,4-dienedioic acid
CID 101364163
ethanol;(2E,4E)-hexa-2,4-dienedioic acid
CID 174832152
(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid
CID 15576075
hexacosapotassium;tris(hexa-2,4-dienoic acid)
CID 173324398
bis((2E,4E)-hexa-2,4-dienoic acid);hydrate
CID 175549543
hexa-2,4-dienoic acid;sulfane
CID 173071228
henhexacontapotassium;hexakis(hexa-2,4-dienoic acid)
CID 173299279
(2E,4E)-hexa-2,4-dienoic acid;neodymium
CID 175104314
1,8-dimethoxyocta-1,3,5,7-tetraene
CID 163444931

Frequently Asked Questions

What is the IUPAC name of 5-methoxypenta-2,4-dienoic acid?
The IUPAC name of 5-methoxypenta-2,4-dienoic acid (CID 54531073) is 5-methoxypenta-2,4-dienoic acid.
What is the SMILES notation for 5-methoxypenta-2,4-dienoic acid?
The canonical SMILES for 5-methoxypenta-2,4-dienoic acid is COC=CC=CC(=O)O.
What is the InChIKey of 5-methoxypenta-2,4-dienoic acid?
The InChIKey is YWOQEVRXWCTXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-9-5-3-2-4-6(7)8/h2-5H,1H3,(H,7,8).
What are the key properties of 5-methoxypenta-2,4-dienoic acid?
5-methoxypenta-2,4-dienoic acid has a molecular weight of 128.13 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxypenta-2,4-dienoic acid is sourced from PubChem (CID 54531073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).