(2E)-4-oxo-2-propylhexa-2,5-dienal

C9H12O2 — CID 91538875

IUPAC(2E)-4-oxo-2-propylhexa-2,5-dienal
SMILESC=CC(=O)/C=C(/C=O)CCC
InChIInChI=1S/C9H12O2/c1-3-5-8(7-10)6-9(11)4-2/h4,6-7H,2-3,5H2,1H3/b8-6+
InChIKeyYAAFHSYYMOVRTB-SOFGYWHQSA-N
MW152.19 g/mol
LogP1.67
Rot. Bonds5

About (2E)-4-oxo-2-propylhexa-2,5-dienal

(2E)-4-oxo-2-propylhexa-2,5-dienal (PubChem CID 91538875) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (2E)-4-oxo-2-propylhexa-2,5-dienal.

Molecular Properties

Compound Name(2E)-4-oxo-2-propylhexa-2,5-dienal
PubChem CID91538875
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(2E)-4-oxo-2-propylhexa-2,5-dienal
SMILESC=CC(=O)/C=C(/C=O)CCC
InChIInChI=1S/C9H12O2/c1-3-5-8(7-10)6-9(11)4-2/h4,6-7H,2-3,5H2,1H3/b8-6+
InChIKeyYAAFHSYYMOVRTB-SOFGYWHQSA-N
XLogP1.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.67
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'}

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Related Compounds

5-(3-oxonona-1,4-dien-5-yloxy)nona-1,4-dien-3-one
CID 141174155
(Z)-2-ethenylpent-1-en-1-amine
CID 177188955
ethane;(3Z,5Z)-5-ethylidene-3-methylocta-1,3-diene
CID 143267495
5-methyl-2-propylhex-2-enedial
CID 175380332
ethane;(3Z,5Z)-6-ethenyl-4-ethylnona-1,3,5-triene
CID 143653088
(5Z)-6-propan-2-ylocta-5,7-dien-4-one
CID 177048553
ethane;(3E)-3-ethylidenehex-1-ene;propane;propylphosphane
CID 143343159
3-ethylideneoct-1-ene
CID 91511297
(2E)-2-ethylpenta-2,4-dienal
CID 88543271
2-methylprop-2-enoic acid;pentan-2-one
CID 159816457
5-ethylideneocta-1,3-diene-3-diazonium
CID 123497453
methane;penta-1,4-dien-3-one
CID 174748125

Frequently Asked Questions

What is the IUPAC name of (2E)-4-oxo-2-propylhexa-2,5-dienal?
The IUPAC name of (2E)-4-oxo-2-propylhexa-2,5-dienal (CID 91538875) is (2E)-4-oxo-2-propylhexa-2,5-dienal.
What is the SMILES notation for (2E)-4-oxo-2-propylhexa-2,5-dienal?
The canonical SMILES for (2E)-4-oxo-2-propylhexa-2,5-dienal is C=CC(=O)/C=C(/C=O)CCC.
What is the InChIKey of (2E)-4-oxo-2-propylhexa-2,5-dienal?
The InChIKey is YAAFHSYYMOVRTB-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H12O2/c1-3-5-8(7-10)6-9(11)4-2/h4,6-7H,2-3,5H2,1H3/b8-6+.
What are the key properties of (2E)-4-oxo-2-propylhexa-2,5-dienal?
(2E)-4-oxo-2-propylhexa-2,5-dienal has a molecular weight of 152.19 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-oxo-2-propylhexa-2,5-dienal is sourced from PubChem (CID 91538875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).