buta-1,3-diene;hexa-2,4-dienoic acid

C10H14O2 — CID 88763418

IUPACbuta-1,3-diene;hexa-2,4-dienoic acid
SMILESC=CC=C.CC=CC=CC(=O)O
InChIInChI=1S/C6H8O2.C4H6/c1-2-3-4-5-6(7)8;1-3-4-2/h2-5H,1H3,(H,7,8);3-4H,1-2H2
InChIKeyJAEQJKFMTMLNBJ-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.56
Rot. Bonds3

About buta-1,3-diene;hexa-2,4-dienoic acid

buta-1,3-diene;hexa-2,4-dienoic acid (PubChem CID 88763418) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is buta-1,3-diene;hexa-2,4-dienoic acid.

Molecular Properties

Compound Namebuta-1,3-diene;hexa-2,4-dienoic acid
PubChem CID88763418
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Namebuta-1,3-diene;hexa-2,4-dienoic acid
SMILESC=CC=C.CC=CC=CC(=O)O
InChIInChI=1S/C6H8O2.C4H6/c1-2-3-4-5-6(7)8;1-3-4-2/h2-5H,1H3,(H,7,8);3-4H,1-2H2
InChIKeyJAEQJKFMTMLNBJ-UHFFFAOYSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze buta-1,3-diene;hexa-2,4-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

(2E,4E)-hexa-2,4-dienoic acid;(3E)-penta-1,3-diene
CID 158184372
hexa-2,4-dienoic acid;prop-1-ene
CID 158512796
(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
hexacosapotassium;tris(hexa-2,4-dienoic acid)
CID 173324398
hexa-2,4-dienoic acid;sulfane
CID 173071228
bis((2E,4E)-hexa-2,4-dienoic acid);hydrate
CID 175549543
(2E,4E)-hexa-2,4-dienoic acid;neodymium
CID 175104314
henhexacontapotassium;hexakis(hexa-2,4-dienoic acid)
CID 173299279
calcium;bis((2E,4E)-hexa-2,4-dienoic acid);hydride
CID 173392537
strontium;(2E,4E)-hexa-2,4-dienoic acid;hydride
CID 173012904
calcium;hexa-2,4-dienoic acid;hydride
CID 172999135
benzene;hexa-2,4-dienoic acid
CID 173310837

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;hexa-2,4-dienoic acid?
The IUPAC name of buta-1,3-diene;hexa-2,4-dienoic acid (CID 88763418) is buta-1,3-diene;hexa-2,4-dienoic acid.
What is the SMILES notation for buta-1,3-diene;hexa-2,4-dienoic acid?
The canonical SMILES for buta-1,3-diene;hexa-2,4-dienoic acid is C=CC=C.CC=CC=CC(=O)O.
What is the InChIKey of buta-1,3-diene;hexa-2,4-dienoic acid?
The InChIKey is JAEQJKFMTMLNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2.C4H6/c1-2-3-4-5-6(7)8;1-3-4-2/h2-5H,1H3,(H,7,8);3-4H,1-2H2.
What are the key properties of buta-1,3-diene;hexa-2,4-dienoic acid?
buta-1,3-diene;hexa-2,4-dienoic acid has a molecular weight of 166.22 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;hexa-2,4-dienoic acid is sourced from PubChem (CID 88763418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).