(E,3R,4S)-4-ethenyl-3-hydroxyhept-5-en-2-one

C9H14O2 — CID 134931319

IUPAC(E,3R,4S)-4-ethenyl-3-hydroxyhept-5-en-2-one
SMILESC=C[C@@H](/C=C/C)[C@@H](O)C(C)=O
InChIInChI=1S/C9H14O2/c1-4-6-8(5-2)9(11)7(3)10/h4-6,8-9,11H,2H2,1,3H3/b6-4+/t8-,9-/m0/s1
InChIKeyMMRUNDKZOWLSSW-AIZLHNLISA-N
MW154.21 g/mol
LogP1.31
Rot. Bonds4

About (E,3R,4S)-4-ethenyl-3-hydroxyhept-5-en-2-one

(E,3R,4S)-4-ethenyl-3-hydroxyhept-5-en-2-one (PubChem CID 134931319) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (E,3R,4S)-4-ethenyl-3-hydroxyhept-5-en-2-one.

Molecular Properties

Compound Name(E,3R,4S)-4-ethenyl-3-hydroxyhept-5-en-2-one
PubChem CID134931319
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(E,3R,4S)-4-ethenyl-3-hydroxyhept-5-en-2-one
SMILESC=C[C@@H](/C=C/C)[C@@H](O)C(C)=O
InChIInChI=1S/C9H14O2/c1-4-6-8(5-2)9(11)7(3)10/h4-6,8-9,11H,2H2,1,3H3/b6-4+/t8-,9-/m0/s1
InChIKeyMMRUNDKZOWLSSW-AIZLHNLISA-N
XLogP1.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-hydroxy-6-methylhept-5-en-2-one
CID 11171036
(3R)-3-hydroxy-6-methylhept-5-en-2-one
CID 59990595
(E,5S)-5-hydroxy-6-methylhept-2-en-4-one
CID 11969830
(3S,5E)-6-(fluoromethyl)-3-hydroxynona-5,8-dien-2-one
CID 88566408
5-Hydroxy-6,6-dimethyl-2-hepten-4-one
CID 6375140
(E,3R,4R)-4-ethenyl-3-hydroxyhept-5-en-2-one
CID 11672698
(4R,5S)-4-hydroxy-5-methylhept-6-en-3-one
CID 15256159
3-Hydroxy-4,4-dimethylhex-5-en-2-one
CID 130028863
(3R,4R)-3-hydroxy-4-methylhex-5-en-2-one
CID 134931809
(E,6S,7R)-7-hydroxy-6,8-dimethylnon-4-en-3-one
CID 134969824
(3R,4S)-3-hydroxy-4-methylhex-5-en-2-one
CID 134993040
5-Hydroxy-6-methyl-2-hepten-4-one
CID 5387773

Frequently Asked Questions

What is the IUPAC name of (E,3R,4S)-4-ethenyl-3-hydroxyhept-5-en-2-one?
The IUPAC name of (E,3R,4S)-4-ethenyl-3-hydroxyhept-5-en-2-one (CID 134931319) is (E,3R,4S)-4-ethenyl-3-hydroxyhept-5-en-2-one.
What is the SMILES notation for (E,3R,4S)-4-ethenyl-3-hydroxyhept-5-en-2-one?
The canonical SMILES for (E,3R,4S)-4-ethenyl-3-hydroxyhept-5-en-2-one is C=C[C@@H](/C=C/C)[C@@H](O)C(C)=O.
What is the InChIKey of (E,3R,4S)-4-ethenyl-3-hydroxyhept-5-en-2-one?
The InChIKey is MMRUNDKZOWLSSW-AIZLHNLISA-N. The full InChI is InChI=1S/C9H14O2/c1-4-6-8(5-2)9(11)7(3)10/h4-6,8-9,11H,2H2,1,3H3/b6-4+/t8-,9-/m0/s1.
What are the key properties of (E,3R,4S)-4-ethenyl-3-hydroxyhept-5-en-2-one?
(E,3R,4S)-4-ethenyl-3-hydroxyhept-5-en-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4S)-4-ethenyl-3-hydroxyhept-5-en-2-one is sourced from PubChem (CID 134931319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).