(2E,4E)-hexa-2,4-dienoic acid;(3E)-penta-1,3-diene

C11H16O2 — CID 158184372

IUPAC(2E,4E)-hexa-2,4-dienoic acid;(3E)-penta-1,3-diene
SMILESC/C=C/C=C/C(=O)O.C=C/C=C/C
InChIInChI=1S/C6H8O2.C5H8/c1-2-3-4-5-6(7)8;1-3-5-4-2/h2-5H,1H3,(H,7,8);3-5H,1H2,2H3/b3-2+,5-4+;5-4+
InChIKeyFYYVJCYRXMIDKH-MYVPDVEXSA-N
MW180.25 g/mol
LogP2.95
Rot. Bonds3

About (2E,4E)-hexa-2,4-dienoic acid;(3E)-penta-1,3-diene

(2E,4E)-hexa-2,4-dienoic acid;(3E)-penta-1,3-diene (PubChem CID 158184372) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (2E,4E)-hexa-2,4-dienoic acid;(3E)-penta-1,3-diene.

Molecular Properties

Compound Name(2E,4E)-hexa-2,4-dienoic acid;(3E)-penta-1,3-diene
PubChem CID158184372
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(2E,4E)-hexa-2,4-dienoic acid;(3E)-penta-1,3-diene
SMILESC/C=C/C=C/C(=O)O.C=C/C=C/C
InChIInChI=1S/C6H8O2.C5H8/c1-2-3-4-5-6(7)8;1-3-5-4-2/h2-5H,1H3,(H,7,8);3-5H,1H2,2H3/b3-2+,5-4+;5-4+
InChIKeyFYYVJCYRXMIDKH-MYVPDVEXSA-N
XLogP2.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.95
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'}

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Related Compounds

buta-1,3-diene;hexa-2,4-dienoic acid
CID 88763418
hexa-2,4-dienoic acid;prop-1-ene
CID 158512796
(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
(Z)-but-2-enedioic acid;hepta-1,3,5-triene
CID 162332753
henhexacontapotassium;hexakis(hexa-2,4-dienoic acid)
CID 173299279
hexa-2,4-dienoic acid;sulfane
CID 173071228
bis((2E,4E)-hexa-2,4-dienoic acid);hydrate
CID 175549543
hexacosapotassium;tris(hexa-2,4-dienoic acid)
CID 173324398
(2E,4E)-hexa-2,4-dienoic acid;neodymium
CID 175104314
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

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-hexa-2,4-dienoic acid;(3E)-penta-1,3-diene?
The IUPAC name of (2E,4E)-hexa-2,4-dienoic acid;(3E)-penta-1,3-diene (CID 158184372) is (2E,4E)-hexa-2,4-dienoic acid;(3E)-penta-1,3-diene.
What is the SMILES notation for (2E,4E)-hexa-2,4-dienoic acid;(3E)-penta-1,3-diene?
The canonical SMILES for (2E,4E)-hexa-2,4-dienoic acid;(3E)-penta-1,3-diene is C/C=C/C=C/C(=O)O.C=C/C=C/C.
What is the InChIKey of (2E,4E)-hexa-2,4-dienoic acid;(3E)-penta-1,3-diene?
The InChIKey is FYYVJCYRXMIDKH-MYVPDVEXSA-N. The full InChI is InChI=1S/C6H8O2.C5H8/c1-2-3-4-5-6(7)8;1-3-5-4-2/h2-5H,1H3,(H,7,8);3-5H,1H2,2H3/b3-2+,5-4+;5-4+.
What are the key properties of (2E,4E)-hexa-2,4-dienoic acid;(3E)-penta-1,3-diene?
(2E,4E)-hexa-2,4-dienoic acid;(3E)-penta-1,3-diene has a molecular weight of 180.25 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-hexa-2,4-dienoic acid;(3E)-penta-1,3-diene is sourced from PubChem (CID 158184372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).