(3S,4R)-3-ethenyl-4-hydroxyoct-7-en-2-one

C10H16O2 — CID 59923999

IUPAC(3S,4R)-3-ethenyl-4-hydroxyoct-7-en-2-one
SMILESC=CCC[C@@H](O)[C@H](C=C)C(C)=O
InChIInChI=1S/C10H16O2/c1-4-6-7-10(12)9(5-2)8(3)11/h4-5,9-10,12H,1-2,6-7H2,3H3/t9-,10-/m1/s1
InChIKeySIJIKQCEZSDHTG-NXEZZACHSA-N
MW168.24 g/mol
LogP1.70
Rot. Bonds6

About (3S,4R)-3-ethenyl-4-hydroxyoct-7-en-2-one

(3S,4R)-3-ethenyl-4-hydroxyoct-7-en-2-one (PubChem CID 59923999) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (3S,4R)-3-ethenyl-4-hydroxyoct-7-en-2-one.

Molecular Properties

Compound Name(3S,4R)-3-ethenyl-4-hydroxyoct-7-en-2-one
PubChem CID59923999
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(3S,4R)-3-ethenyl-4-hydroxyoct-7-en-2-one
SMILESC=CCC[C@@H](O)[C@H](C=C)C(C)=O
InChIInChI=1S/C10H16O2/c1-4-6-7-10(12)9(5-2)8(3)11/h4-5,9-10,12H,1-2,6-7H2,3H3/t9-,10-/m1/s1
InChIKeySIJIKQCEZSDHTG-NXEZZACHSA-N
XLogP1.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-ethenyl-4-hydroxyoct-7-en-2-one?
The IUPAC name of (3S,4R)-3-ethenyl-4-hydroxyoct-7-en-2-one (CID 59923999) is (3S,4R)-3-ethenyl-4-hydroxyoct-7-en-2-one.
What is the SMILES notation for (3S,4R)-3-ethenyl-4-hydroxyoct-7-en-2-one?
The canonical SMILES for (3S,4R)-3-ethenyl-4-hydroxyoct-7-en-2-one is C=CCC[C@@H](O)[C@H](C=C)C(C)=O.
What is the InChIKey of (3S,4R)-3-ethenyl-4-hydroxyoct-7-en-2-one?
The InChIKey is SIJIKQCEZSDHTG-NXEZZACHSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-6-7-10(12)9(5-2)8(3)11/h4-5,9-10,12H,1-2,6-7H2,3H3/t9-,10-/m1/s1.
What are the key properties of (3S,4R)-3-ethenyl-4-hydroxyoct-7-en-2-one?
(3S,4R)-3-ethenyl-4-hydroxyoct-7-en-2-one has a molecular weight of 168.24 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-ethenyl-4-hydroxyoct-7-en-2-one is sourced from PubChem (CID 59923999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).