(4S,6S)-4-hydroxy-2,6-dimethyloct-7-en-3-one

C10H18O2 — CID 163000989

IUPAC(4S,6S)-4-hydroxy-2,6-dimethyloct-7-en-3-one
SMILESC=C[C@@H](C)C[C@H](O)C(=O)C(C)C
InChIInChI=1S/C10H18O2/c1-5-8(4)6-9(11)10(12)7(2)3/h5,7-9,11H,1,6H2,2-4H3/t8-,9+/m1/s1
InChIKeyHMGXDXWZMSVPMW-BDAKNGLRSA-N
MW170.25 g/mol
LogP1.78
Rot. Bonds5

About (4S,6S)-4-hydroxy-2,6-dimethyloct-7-en-3-one

(4S,6S)-4-hydroxy-2,6-dimethyloct-7-en-3-one (PubChem CID 163000989) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (4S,6S)-4-hydroxy-2,6-dimethyloct-7-en-3-one.

Molecular Properties

Compound Name(4S,6S)-4-hydroxy-2,6-dimethyloct-7-en-3-one
PubChem CID163000989
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(4S,6S)-4-hydroxy-2,6-dimethyloct-7-en-3-one
SMILESC=C[C@@H](C)C[C@H](O)C(=O)C(C)C
InChIInChI=1S/C10H18O2/c1-5-8(4)6-9(11)10(12)7(2)3/h5,7-9,11H,1,6H2,2-4H3/t8-,9+/m1/s1
InChIKeyHMGXDXWZMSVPMW-BDAKNGLRSA-N
XLogP1.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.78
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

(+)-4-Hydroxy-2,6-dimethyl-7-octen-3-one
CID 15840278
(4R,5S)-5-ethenyl-4-hydroxyoctan-3-one
CID 15256160
(3S,5S)-5-ethyl-3,5-dihydroxyoct-7-en-4-one
CID 134970964
(4R,5S)-4-hydroxy-5-methylhept-6-en-3-one
CID 15256159
(2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one
CID 134993534
11-Fluoro-6-hydroxy-7-methylundec-1-en-5-one
CID 160381943
(4E,11E)-15-hydroxy-3,13-dimethylcyclopentadeca-4,11-dien-1-one
CID 20640365
(4E,11E)-15-hydroxy-8-methylcyclopentadeca-4,11-dien-1-one
CID 20640366
(4E,12E)-16-hydroxy-3,14-dimethylcyclohexadeca-4,12-dien-1-one
CID 20640368
(3S,4R)-4-hydroxy-3-methyloct-7-en-2-one
CID 59923952
(3S,4R)-3-ethenyl-4-hydroxyoct-7-en-2-one
CID 59923999
20-Hydroxy-3,18-dimethylcycloicosa-4,16-dien-1-one
CID 67313731

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-hydroxy-2,6-dimethyloct-7-en-3-one?
The IUPAC name of (4S,6S)-4-hydroxy-2,6-dimethyloct-7-en-3-one (CID 163000989) is (4S,6S)-4-hydroxy-2,6-dimethyloct-7-en-3-one.
What is the SMILES notation for (4S,6S)-4-hydroxy-2,6-dimethyloct-7-en-3-one?
The canonical SMILES for (4S,6S)-4-hydroxy-2,6-dimethyloct-7-en-3-one is C=C[C@@H](C)C[C@H](O)C(=O)C(C)C.
What is the InChIKey of (4S,6S)-4-hydroxy-2,6-dimethyloct-7-en-3-one?
The InChIKey is HMGXDXWZMSVPMW-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-8(4)6-9(11)10(12)7(2)3/h5,7-9,11H,1,6H2,2-4H3/t8-,9+/m1/s1.
What are the key properties of (4S,6S)-4-hydroxy-2,6-dimethyloct-7-en-3-one?
(4S,6S)-4-hydroxy-2,6-dimethyloct-7-en-3-one has a molecular weight of 170.25 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-hydroxy-2,6-dimethyloct-7-en-3-one is sourced from PubChem (CID 163000989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).