hexa-2,4-dienal;hex-4-en-3-one

C12H18O2 — CID 173273748

IUPAChexa-2,4-dienal;hex-4-en-3-one
SMILESCC=CC(=O)CC.CC=CC=CC=O
InChIInChI=1S/C6H10O.C6H8O/c1-3-5-6(7)4-2;1-2-3-4-5-6-7/h3,5H,4H2,1-2H3;2-6H,1H3
InChIKeyGIEPIWJQYPGNPF-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.86
Rot. Bonds4

About hexa-2,4-dienal;hex-4-en-3-one

hexa-2,4-dienal;hex-4-en-3-one (PubChem CID 173273748) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is hexa-2,4-dienal;hex-4-en-3-one.

Molecular Properties

Compound Namehexa-2,4-dienal;hex-4-en-3-one
PubChem CID173273748
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namehexa-2,4-dienal;hex-4-en-3-one
SMILESCC=CC(=O)CC.CC=CC=CC=O
InChIInChI=1S/C6H10O.C6H8O/c1-3-5-6(7)4-2;1-2-3-4-5-6-7/h3,5H,4H2,1-2H3;2-6H,1H3
InChIKeyGIEPIWJQYPGNPF-UHFFFAOYSA-N
XLogP2.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hex-4-en-3-one;methane;pentan-3-one
CID 160932179
(2E,6E,8E,10E)-5-oxododeca-2,6,8,10-tetraenal
CID 164671294
(E)-4-oxohex-2-enamide
CID 153226355
oct-6-ene-3,5-dione
CID 54438744
hexa-2,4-dienal;nona-2,6-dienal
CID 175425892
acetic acid;(E)-but-2-enal
CID 174970374
(E)-1-hydroxypent-1-en-3-one
CID 12637148
(4Z,6E)-5-chloroocta-4,6-dien-3-one
CID 15719472
nona-3,5-diene-2,7-dione
CID 74986099
octadeca-2,4,6-trien-8-one
CID 154172928
(E)-1-(propylamino)pent-3-en-2-one
CID 130176431
(Z)-1-aminopent-3-en-2-one
CID 143495154

Frequently Asked Questions

What is the IUPAC name of hexa-2,4-dienal;hex-4-en-3-one?
The IUPAC name of hexa-2,4-dienal;hex-4-en-3-one (CID 173273748) is hexa-2,4-dienal;hex-4-en-3-one.
What is the SMILES notation for hexa-2,4-dienal;hex-4-en-3-one?
The canonical SMILES for hexa-2,4-dienal;hex-4-en-3-one is CC=CC(=O)CC.CC=CC=CC=O.
What is the InChIKey of hexa-2,4-dienal;hex-4-en-3-one?
The InChIKey is GIEPIWJQYPGNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.C6H8O/c1-3-5-6(7)4-2;1-2-3-4-5-6-7/h3,5H,4H2,1-2H3;2-6H,1H3.
What are the key properties of hexa-2,4-dienal;hex-4-en-3-one?
hexa-2,4-dienal;hex-4-en-3-one has a molecular weight of 194.27 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-2,4-dienal;hex-4-en-3-one is sourced from PubChem (CID 173273748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).