(2E,4E)-hexa-2,4-dienoic acid;propane-1,2-diol

C9H16O4 — CID 158193254

IUPAC(2E,4E)-hexa-2,4-dienoic acid;propane-1,2-diol
SMILESC/C=C/C=C/C(=O)O.CC(O)CO
InChIInChI=1S/C6H8O2.C3H8O2/c1-2-3-4-5-6(7)8;1-3(5)2-4/h2-5H,1H3,(H,7,8);3-5H,2H2,1H3/b3-2+,5-4+;
InChIKeyGAAHTHUCGREMKX-STWYSWDKSA-N
MW188.22 g/mol
LogP0.56
Rot. Bonds3

About (2E,4E)-hexa-2,4-dienoic acid;propane-1,2-diol

(2E,4E)-hexa-2,4-dienoic acid;propane-1,2-diol (PubChem CID 158193254) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (2E,4E)-hexa-2,4-dienoic acid;propane-1,2-diol.

Molecular Properties

Compound Name(2E,4E)-hexa-2,4-dienoic acid;propane-1,2-diol
PubChem CID158193254
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(2E,4E)-hexa-2,4-dienoic acid;propane-1,2-diol
SMILESC/C=C/C=C/C(=O)O.CC(O)CO
InChIInChI=1S/C6H8O2.C3H8O2/c1-2-3-4-5-6(7)8;1-3(5)2-4/h2-5H,1H3,(H,7,8);3-5H,2H2,1H3/b3-2+,5-4+;
InChIKeyGAAHTHUCGREMKX-STWYSWDKSA-N
XLogP0.56
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

hexa-2,4-dienoic acid;propan-2-ol
CID 174930282
(2E,4E)-hexa-2,4-dienoic acid;hexane-1,2,3,4,5,6-hexol
CID 175030323
but-2-enedioic acid;propane-1,2-diol
CID 71366935
(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
henhexacontapotassium;hexakis(hexa-2,4-dienoic acid)
CID 173299279
(2E,4E)-hexa-2,4-dienoic acid;neodymium
CID 175104314
2,3-dihydroxybutanedioic acid;(2E,4E)-hexa-2,4-dienoic acid
CID 88536237
6-aminohexane-1,2,3,4,5-pentol;(2E,4E)-hexa-2,4-dienoic acid
CID 175332080
dipotassium;(2E,4E)-hexa-2,4-dienoic acid;hydride
CID 173074138

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-hexa-2,4-dienoic acid;propane-1,2-diol?
The IUPAC name of (2E,4E)-hexa-2,4-dienoic acid;propane-1,2-diol (CID 158193254) is (2E,4E)-hexa-2,4-dienoic acid;propane-1,2-diol.
What is the SMILES notation for (2E,4E)-hexa-2,4-dienoic acid;propane-1,2-diol?
The canonical SMILES for (2E,4E)-hexa-2,4-dienoic acid;propane-1,2-diol is C/C=C/C=C/C(=O)O.CC(O)CO.
What is the InChIKey of (2E,4E)-hexa-2,4-dienoic acid;propane-1,2-diol?
The InChIKey is GAAHTHUCGREMKX-STWYSWDKSA-N. The full InChI is InChI=1S/C6H8O2.C3H8O2/c1-2-3-4-5-6(7)8;1-3(5)2-4/h2-5H,1H3,(H,7,8);3-5H,2H2,1H3/b3-2+,5-4+;.
What are the key properties of (2E,4E)-hexa-2,4-dienoic acid;propane-1,2-diol?
(2E,4E)-hexa-2,4-dienoic acid;propane-1,2-diol has a molecular weight of 188.22 g/mol, XLogP of 0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-hexa-2,4-dienoic acid;propane-1,2-diol is sourced from PubChem (CID 158193254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).