hexa-2,4-dienoic acid;propan-2-ol

C9H16O3 — CID 174930282

IUPAChexa-2,4-dienoic acid;propan-2-ol
SMILESCC(C)O.CC=CC=CC(=O)O
InChIInChI=1S/C6H8O2.C3H8O/c1-2-3-4-5-6(7)8;1-3(2)4/h2-5H,1H3,(H,7,8);3-4H,1-2H3
InChIKeyCIZUNTYDKRTKRH-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.59
Rot. Bonds2

About hexa-2,4-dienoic acid;propan-2-ol

hexa-2,4-dienoic acid;propan-2-ol (PubChem CID 174930282) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is hexa-2,4-dienoic acid;propan-2-ol.

Molecular Properties

Compound Namehexa-2,4-dienoic acid;propan-2-ol
PubChem CID174930282
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namehexa-2,4-dienoic acid;propan-2-ol
SMILESCC(C)O.CC=CC=CC(=O)O
InChIInChI=1S/C6H8O2.C3H8O/c1-2-3-4-5-6(7)8;1-3(2)4/h2-5H,1H3,(H,7,8);3-4H,1-2H3
InChIKeyCIZUNTYDKRTKRH-UHFFFAOYSA-N
XLogP1.59
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(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
(2E,4E)-hexa-2,4-dienoic acid;propane-1,2-diol
CID 158193254
2,3-dihydroxybutanedioic acid;(2E,4E)-hexa-2,4-dienoic acid
CID 88536237
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
dipotassium;(2E,4E)-hexa-2,4-dienoic acid;hydride
CID 173074138

Frequently Asked Questions

What is the IUPAC name of hexa-2,4-dienoic acid;propan-2-ol?
The IUPAC name of hexa-2,4-dienoic acid;propan-2-ol (CID 174930282) is hexa-2,4-dienoic acid;propan-2-ol.
What is the SMILES notation for hexa-2,4-dienoic acid;propan-2-ol?
The canonical SMILES for hexa-2,4-dienoic acid;propan-2-ol is CC(C)O.CC=CC=CC(=O)O.
What is the InChIKey of hexa-2,4-dienoic acid;propan-2-ol?
The InChIKey is CIZUNTYDKRTKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2.C3H8O/c1-2-3-4-5-6(7)8;1-3(2)4/h2-5H,1H3,(H,7,8);3-4H,1-2H3.
What are the key properties of hexa-2,4-dienoic acid;propan-2-ol?
hexa-2,4-dienoic acid;propan-2-ol has a molecular weight of 172.22 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-2,4-dienoic acid;propan-2-ol is sourced from PubChem (CID 174930282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).