(3E)-3-[(E)-1-hydroxyprop-1-enyl]hexa-3,5-dien-2-one

C9H12O2 — CID 142088410

IUPAC(3E)-3-[(E)-1-hydroxyprop-1-enyl]hexa-3,5-dien-2-one
SMILESC=C/C=C(C(C)=O)\C(O)=C/C
InChIInChI=1S/C9H12O2/c1-4-6-8(7(3)10)9(11)5-2/h4-6,11H,1H2,2-3H3/b8-6-,9-5+
InChIKeyVJYOQXUKBDLFIK-POEMVANMSA-N
MW152.19 g/mol
LogP2.15
Rot. Bonds3

About (3E)-3-[(E)-1-hydroxyprop-1-enyl]hexa-3,5-dien-2-one

(3E)-3-[(E)-1-hydroxyprop-1-enyl]hexa-3,5-dien-2-one (PubChem CID 142088410) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (3E)-3-[(E)-1-hydroxyprop-1-enyl]hexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E)-3-[(E)-1-hydroxyprop-1-enyl]hexa-3,5-dien-2-one
PubChem CID142088410
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(3E)-3-[(E)-1-hydroxyprop-1-enyl]hexa-3,5-dien-2-one
SMILESC=C/C=C(C(C)=O)\C(O)=C/C
InChIInChI=1S/C9H12O2/c1-4-6-8(7(3)10)9(11)5-2/h4-6,11H,1H2,2-3H3/b8-6-,9-5+
InChIKeyVJYOQXUKBDLFIK-POEMVANMSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(E)-1-hydroxyprop-1-enyl]penta-2,4-dienoic acid
CID 143334790
(2E,3Z)-3-methyl-2-prop-2-enylidenehexa-3,5-dienoic acid
CID 143334780
(3Z)-3-(1-fluoroethenyl)hexa-3,5-dien-2-one
CID 142839788
(3E,4E)-4-hydroxy-3-propylidenehepta-4,6-dien-2-one
CID 143993556
acetic acid;buta-1,3-diene-1,1-diol
CID 174422990
ethane;ethenyl (2E)-2-[(Z)-but-2-en-2-yl]penta-2,4-dienoate
CID 144601913
ethane;(3E)-2-methylhexa-1,3,5-trien-3-ol
CID 144511153
N-[(3E,5E)-5-acetylocta-1,3,5,7-tetraen-4-yl]-2-aminoacetamide
CID 134534499
acetic acid;carbonic acid;prop-1-ene
CID 87718804
(4E)-4-methyl-3-oxohepta-4,6-dienoic acid
CID 88512756
(2Z,3E)-2-ethylidene-3-fluorohexa-3,5-dienoic acid
CID 143656480
ethane;(3Z,5E)-4-methyl-5-prop-1-en-2-ylocta-1,3,5,7-tetraene
CID 144917186

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(E)-1-hydroxyprop-1-enyl]hexa-3,5-dien-2-one?
The IUPAC name of (3E)-3-[(E)-1-hydroxyprop-1-enyl]hexa-3,5-dien-2-one (CID 142088410) is (3E)-3-[(E)-1-hydroxyprop-1-enyl]hexa-3,5-dien-2-one.
What is the SMILES notation for (3E)-3-[(E)-1-hydroxyprop-1-enyl]hexa-3,5-dien-2-one?
The canonical SMILES for (3E)-3-[(E)-1-hydroxyprop-1-enyl]hexa-3,5-dien-2-one is C=C/C=C(C(C)=O)\C(O)=C/C.
What is the InChIKey of (3E)-3-[(E)-1-hydroxyprop-1-enyl]hexa-3,5-dien-2-one?
The InChIKey is VJYOQXUKBDLFIK-POEMVANMSA-N. The full InChI is InChI=1S/C9H12O2/c1-4-6-8(7(3)10)9(11)5-2/h4-6,11H,1H2,2-3H3/b8-6-,9-5+.
What are the key properties of (3E)-3-[(E)-1-hydroxyprop-1-enyl]hexa-3,5-dien-2-one?
(3E)-3-[(E)-1-hydroxyprop-1-enyl]hexa-3,5-dien-2-one has a molecular weight of 152.19 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(E)-1-hydroxyprop-1-enyl]hexa-3,5-dien-2-one is sourced from PubChem (CID 142088410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).