(E,5S)-5-hydroxyhex-3-en-2-one

C6H10O2 — CID 10678210

IUPAC(E,5S)-5-hydroxyhex-3-en-2-one
SMILESCC(=O)/C=C/[C@H](C)O
InChIInChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-5,7H,1-2H3/b4-3+/t5-/m0/s1
InChIKeyBHLOMPMLNMZBRZ-BHYDHMSTSA-N
MW114.14 g/mol
LogP0.51
Rot. Bonds2

About (E,5S)-5-hydroxyhex-3-en-2-one

(E,5S)-5-hydroxyhex-3-en-2-one (PubChem CID 10678210) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is (E,5S)-5-hydroxyhex-3-en-2-one.

Molecular Properties

Compound Name(E,5S)-5-hydroxyhex-3-en-2-one
PubChem CID10678210
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name(E,5S)-5-hydroxyhex-3-en-2-one
SMILESCC(=O)/C=C/[C@H](C)O
InChIInChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-5,7H,1-2H3/b4-3+/t5-/m0/s1
InChIKeyBHLOMPMLNMZBRZ-BHYDHMSTSA-N
XLogP0.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z,5R)-5-hydroxyhex-3-en-2-one
CID 59975420
5-methylhex-3-en-2-one;palladium(2+);dichloride
CID 173341273
(E)-2-hydroxy-5-oxohex-3-enal
CID 45085286
(E)-6-hydroxy-5-methyloct-3-en-2-one
CID 21022275
(E,5R,8R)-5,8-dihydroxynon-3-en-2-one
CID 10866796
(E)-6-hydroxy-2,2-dimethylhept-4-en-3-one
CID 130038234
(E,6S)-6-hydroxy-2,2-dimethylhept-4-en-3-one
CID 10702067
5-hydroxyhept-3-en-2-one
CID 74046190
(3E,8E)-10-hydroxy-7-methylundeca-3,8-dien-2-one
CID 162415721
(E)-5-hydroxy-7,8-dimethylnon-3-en-2-one
CID 87291906
(E)-hex-3-ene-2,5-dione
CID 5363639
(E)-5,5-difluoropent-3-en-2-one;ethane
CID 177000471

Frequently Asked Questions

What is the IUPAC name of (E,5S)-5-hydroxyhex-3-en-2-one?
The IUPAC name of (E,5S)-5-hydroxyhex-3-en-2-one (CID 10678210) is (E,5S)-5-hydroxyhex-3-en-2-one.
What is the SMILES notation for (E,5S)-5-hydroxyhex-3-en-2-one?
The canonical SMILES for (E,5S)-5-hydroxyhex-3-en-2-one is CC(=O)/C=C/[C@H](C)O.
What is the InChIKey of (E,5S)-5-hydroxyhex-3-en-2-one?
The InChIKey is BHLOMPMLNMZBRZ-BHYDHMSTSA-N. The full InChI is InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-5,7H,1-2H3/b4-3+/t5-/m0/s1.
What are the key properties of (E,5S)-5-hydroxyhex-3-en-2-one?
(E,5S)-5-hydroxyhex-3-en-2-one has a molecular weight of 114.14 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-5-hydroxyhex-3-en-2-one is sourced from PubChem (CID 10678210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).