ethane;(3E)-3-ethenyl-5-hydroxyhexa-3,5-dien-2-one

C10H16O2 — CID 169155574

IUPACethane;(3E)-3-ethenyl-5-hydroxyhexa-3,5-dien-2-one
SMILESC=C/C(=C\C(=C)O)C(C)=O.CC
InChIInChI=1S/C8H10O2.C2H6/c1-4-8(7(3)10)5-6(2)9;1-2/h4-5,9H,1-2H2,3H3;1-2H3/b8-5+;
InChIKeySYODTJFXQQAFFS-HAAWTFQLSA-N
MW168.24 g/mol
LogP2.79
Rot. Bonds3

About ethane;(3E)-3-ethenyl-5-hydroxyhexa-3,5-dien-2-one

ethane;(3E)-3-ethenyl-5-hydroxyhexa-3,5-dien-2-one (PubChem CID 169155574) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is ethane;(3E)-3-ethenyl-5-hydroxyhexa-3,5-dien-2-one.

Molecular Properties

Compound Nameethane;(3E)-3-ethenyl-5-hydroxyhexa-3,5-dien-2-one
PubChem CID169155574
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Nameethane;(3E)-3-ethenyl-5-hydroxyhexa-3,5-dien-2-one
SMILESC=C/C(=C\C(=C)O)C(C)=O.CC
InChIInChI=1S/C8H10O2.C2H6/c1-4-8(7(3)10)5-6(2)9;1-2/h4-5,9H,1-2H2,3H3;1-2H3/b8-5+;
InChIKeySYODTJFXQQAFFS-HAAWTFQLSA-N
XLogP2.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.79
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

ethane;(3E)-5-methylhexa-1,3,5-triene-2,4-diol
CID 143687304
acetic acid;2-methylbuta-1,3-diene
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ethane;2-methylprop-2-enoic acid;prop-2-enoic acid
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(3E,5Z)-3-ethenylocta-3,5,7-trien-2-one
CID 129142506
(3E)-3-(methoxymethylidene)pent-4-en-2-one
CID 71507795
hexakis(but-3-en-2-one);tris(3-methylbut-3-en-2-one)
CID 157464635
(3E)-penta-1,3-diene-2,4-diol
CID 21340298
(E)-3-ethenyl-5-(methylamino)pent-3-en-2-one
CID 143379688
(2Z)-3-acetyl-2-ethenylpenta-2,4-dienoic acid;ethane
CID 166529306
but-3-en-2-one;methane;3-methylbut-3-en-2-one
CID 159829669
acetic acid;2-chlorobuta-1,3-diene
CID 87071838
(2E,4E)-5-ethenyl-2,6-dimethylhepta-2,4,6-trienoic acid
CID 144874397

Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-3-ethenyl-5-hydroxyhexa-3,5-dien-2-one?
The IUPAC name of ethane;(3E)-3-ethenyl-5-hydroxyhexa-3,5-dien-2-one (CID 169155574) is ethane;(3E)-3-ethenyl-5-hydroxyhexa-3,5-dien-2-one.
What is the SMILES notation for ethane;(3E)-3-ethenyl-5-hydroxyhexa-3,5-dien-2-one?
The canonical SMILES for ethane;(3E)-3-ethenyl-5-hydroxyhexa-3,5-dien-2-one is C=C/C(=C\C(=C)O)C(C)=O.CC.
What is the InChIKey of ethane;(3E)-3-ethenyl-5-hydroxyhexa-3,5-dien-2-one?
The InChIKey is SYODTJFXQQAFFS-HAAWTFQLSA-N. The full InChI is InChI=1S/C8H10O2.C2H6/c1-4-8(7(3)10)5-6(2)9;1-2/h4-5,9H,1-2H2,3H3;1-2H3/b8-5+;.
What are the key properties of ethane;(3E)-3-ethenyl-5-hydroxyhexa-3,5-dien-2-one?
ethane;(3E)-3-ethenyl-5-hydroxyhexa-3,5-dien-2-one has a molecular weight of 168.24 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-3-ethenyl-5-hydroxyhexa-3,5-dien-2-one is sourced from PubChem (CID 169155574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).