(4R,5S)-5-ethenyl-4-hydroxy-5-methyloctan-3-one

C11H20O2 — CID 134993138

IUPAC(4R,5S)-5-ethenyl-4-hydroxy-5-methyloctan-3-one
SMILESC=C[C@](C)(CCC)[C@@H](O)C(=O)CC
InChIInChI=1S/C11H20O2/c1-5-8-11(4,7-3)10(13)9(12)6-2/h7,10,13H,3,5-6,8H2,1-2,4H3/t10-,11+/m0/s1
InChIKeyQHNVJWLBLXRMRV-WDEREUQCSA-N
MW184.28 g/mol
LogP2.32
Rot. Bonds6

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

(4R,5S)-5-ethenyl-4-hydroxy-5-methyloctan-3-one (PubChem CID 134993138) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (4R,5S)-5-ethenyl-4-hydroxy-5-methyloctan-3-one.

Molecular Properties

Compound Name(4R,5S)-5-ethenyl-4-hydroxy-5-methyloctan-3-one
PubChem CID134993138
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(4R,5S)-5-ethenyl-4-hydroxy-5-methyloctan-3-one
SMILESC=C[C@](C)(CCC)[C@@H](O)C(=O)CC
InChIInChI=1S/C11H20O2/c1-5-8-11(4,7-3)10(13)9(12)6-2/h7,10,13H,3,5-6,8H2,1-2,4H3/t10-,11+/m0/s1
InChIKeyQHNVJWLBLXRMRV-WDEREUQCSA-N
XLogP2.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.32
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

(4R)-4-hydroxy-5,5-dimethylhept-6-en-3-one
CID 10855719
(4R,5S)-5-ethenyl-4-hydroxyoctan-3-one
CID 15256160
(3S,5S)-5-ethyl-3,5-dihydroxyoct-7-en-4-one
CID 134970964
(3R,4S)-3-hydroxy-4-[(E)-prop-1-enyl]octan-2-one
CID 58876318
(4R)-4-hydroxy-5,5-dimethyloct-7-en-2-one
CID 102338999
(5S)-5-hydroxy-4,4-dimethyloct-7-en-3-one
CID 11159573
1-Hydroxy-3,3,4,4-tetramethylhex-5-en-2-one
CID 59547389
2-(1-Hydroxybut-3-enyl)-2-methylcyclopentan-1-one
CID 69568241
5-Ethyl-4-hydroxy-5-(hydroxymethyl)non-1-en-3-one
CID 87235347
4-Hydroxy-5-(hydroxymethyl)-7-methyl-5-propylnon-1-en-3-one
CID 87235366
5-Hydroxynon-1-en-4-one
CID 87258847
(8S)-8-hydroxy-3,3-dimethylundec-10-en-4-one
CID 89568443

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-ethenyl-4-hydroxy-5-methyloctan-3-one?
The IUPAC name of (4R,5S)-5-ethenyl-4-hydroxy-5-methyloctan-3-one (CID 134993138) is (4R,5S)-5-ethenyl-4-hydroxy-5-methyloctan-3-one.
What is the SMILES notation for (4R,5S)-5-ethenyl-4-hydroxy-5-methyloctan-3-one?
The canonical SMILES for (4R,5S)-5-ethenyl-4-hydroxy-5-methyloctan-3-one is C=C[C@](C)(CCC)[C@@H](O)C(=O)CC.
What is the InChIKey of (4R,5S)-5-ethenyl-4-hydroxy-5-methyloctan-3-one?
The InChIKey is QHNVJWLBLXRMRV-WDEREUQCSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-8-11(4,7-3)10(13)9(12)6-2/h7,10,13H,3,5-6,8H2,1-2,4H3/t10-,11+/m0/s1.
What are the key properties of (4R,5S)-5-ethenyl-4-hydroxy-5-methyloctan-3-one?
(4R,5S)-5-ethenyl-4-hydroxy-5-methyloctan-3-one has a molecular weight of 184.28 g/mol, XLogP of 2.32, 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-hydroxy-5-methyloctan-3-one is sourced from PubChem (CID 134993138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).