3-ethyl-3-hydroxy-7-methylnon-1-en-5-one

C12H22O2 — CID 21079516

IUPAC3-ethyl-3-hydroxy-7-methylnon-1-en-5-one
SMILESC=CC(O)(CC)CC(=O)CC(C)CC
InChIInChI=1S/C12H22O2/c1-5-10(4)8-11(13)9-12(14,6-2)7-3/h6,10,14H,2,5,7-9H2,1,3-4H3
InChIKeyNODXEOVNWZFRIP-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.71
Rot. Bonds7

About 3-ethyl-3-hydroxy-7-methylnon-1-en-5-one

3-ethyl-3-hydroxy-7-methylnon-1-en-5-one (PubChem CID 21079516) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-ethyl-3-hydroxy-7-methylnon-1-en-5-one.

Molecular Properties

Compound Name3-ethyl-3-hydroxy-7-methylnon-1-en-5-one
PubChem CID21079516
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-ethyl-3-hydroxy-7-methylnon-1-en-5-one
SMILESC=CC(O)(CC)CC(=O)CC(C)CC
InChIInChI=1S/C12H22O2/c1-5-10(4)8-11(13)9-12(14,6-2)7-3/h6,10,14H,2,5,7-9H2,1,3-4H3
InChIKeyNODXEOVNWZFRIP-UHFFFAOYSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.71
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

(5R)-5-methylheptan-3-one
CID 6566014
1-methoxy-4-methylhexan-2-one
CID 62619896
6-hydroxy-2,6-dimethyloct-7-en-4-one
CID 522417
3-hydroxy-3,6-dimethyloctan-4-one
CID 103446752
N-(2-ethyl-2-hydroxybutyl)-3-methylpentanamide
CID 114875415
2,6-dimethylheptan-4-one;5-methylheptan-3-one
CID 162014497
3-ethyl-4-methyl-3-propan-2-ylpent-1-ene
CID 141443775
3-ethoxy-3-ethyl-6-methyloctan-4-one
CID 116747200
3-ethylpent-1-en-3-yl 3-methylpentyl carbonate
CID 139639266
ethyl (3R)-3-methylpentanoate
CID 7567160
tert-butyl (3R)-3-methylpentanoate
CID 158245009
2-methylbutyl 2,2,4,4-tetramethylhex-5-enoate
CID 174351541

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-hydroxy-7-methylnon-1-en-5-one?
The IUPAC name of 3-ethyl-3-hydroxy-7-methylnon-1-en-5-one (CID 21079516) is 3-ethyl-3-hydroxy-7-methylnon-1-en-5-one.
What is the SMILES notation for 3-ethyl-3-hydroxy-7-methylnon-1-en-5-one?
The canonical SMILES for 3-ethyl-3-hydroxy-7-methylnon-1-en-5-one is C=CC(O)(CC)CC(=O)CC(C)CC.
What is the InChIKey of 3-ethyl-3-hydroxy-7-methylnon-1-en-5-one?
The InChIKey is NODXEOVNWZFRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-10(4)8-11(13)9-12(14,6-2)7-3/h6,10,14H,2,5,7-9H2,1,3-4H3.
What are the key properties of 3-ethyl-3-hydroxy-7-methylnon-1-en-5-one?
3-ethyl-3-hydroxy-7-methylnon-1-en-5-one has a molecular weight of 198.31 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-hydroxy-7-methylnon-1-en-5-one is sourced from PubChem (CID 21079516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).