(4R,5S)-5-ethenyl-4-hydroxyoctan-3-one

C10H18O2 — CID 15256160

IUPAC(4R,5S)-5-ethenyl-4-hydroxyoctan-3-one
SMILESC=C[C@H](CCC)[C@@H](O)C(=O)CC
InChIInChI=1S/C10H18O2/c1-4-7-8(5-2)10(12)9(11)6-3/h5,8,10,12H,2,4,6-7H2,1,3H3/t8-,10-/m1/s1
InChIKeyLDJHRFLSCYNLMP-PSASIEDQSA-N
MW170.25 g/mol
LogP1.93
Rot. Bonds6

About (4R,5S)-5-ethenyl-4-hydroxyoctan-3-one

(4R,5S)-5-ethenyl-4-hydroxyoctan-3-one (PubChem CID 15256160) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (4R,5S)-5-ethenyl-4-hydroxyoctan-3-one.

Molecular Properties

Compound Name(4R,5S)-5-ethenyl-4-hydroxyoctan-3-one
PubChem CID15256160
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(4R,5S)-5-ethenyl-4-hydroxyoctan-3-one
SMILESC=C[C@H](CCC)[C@@H](O)C(=O)CC
InChIInChI=1S/C10H18O2/c1-4-7-8(5-2)10(12)9(11)6-3/h5,8,10,12H,2,4,6-7H2,1,3H3/t8-,10-/m1/s1
InChIKeyLDJHRFLSCYNLMP-PSASIEDQSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.93
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 (4R,5S)-5-ethenyl-4-hydroxyoctan-3-one?
The IUPAC name of (4R,5S)-5-ethenyl-4-hydroxyoctan-3-one (CID 15256160) is (4R,5S)-5-ethenyl-4-hydroxyoctan-3-one.
What is the SMILES notation for (4R,5S)-5-ethenyl-4-hydroxyoctan-3-one?
The canonical SMILES for (4R,5S)-5-ethenyl-4-hydroxyoctan-3-one is C=C[C@H](CCC)[C@@H](O)C(=O)CC.
What is the InChIKey of (4R,5S)-5-ethenyl-4-hydroxyoctan-3-one?
The InChIKey is LDJHRFLSCYNLMP-PSASIEDQSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-7-8(5-2)10(12)9(11)6-3/h5,8,10,12H,2,4,6-7H2,1,3H3/t8-,10-/m1/s1.
What are the key properties of (4R,5S)-5-ethenyl-4-hydroxyoctan-3-one?
(4R,5S)-5-ethenyl-4-hydroxyoctan-3-one has a molecular weight of 170.25 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-ethenyl-4-hydroxyoctan-3-one is sourced from PubChem (CID 15256160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).