(3S,4S)-3,4-dimethylnon-1-en-5-one

C11H20O — CID 15415993

IUPAC(3S,4S)-3,4-dimethylnon-1-en-5-one
SMILESC=C[C@H](C)[C@H](C)C(=O)CCCC
InChIInChI=1S/C11H20O/c1-5-7-8-11(12)10(4)9(3)6-2/h6,9-10H,2,5,7-8H2,1,3-4H3/t9-,10-/m0/s1
InChIKeyXOEDDWRHOIBRGX-UWVGGRQHSA-N
MW168.28 g/mol
LogP3.20
Rot. Bonds6

About (3S,4S)-3,4-dimethylnon-1-en-5-one

(3S,4S)-3,4-dimethylnon-1-en-5-one (PubChem CID 15415993) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is (3S,4S)-3,4-dimethylnon-1-en-5-one.

Molecular Properties

Compound Name(3S,4S)-3,4-dimethylnon-1-en-5-one
PubChem CID15415993
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name(3S,4S)-3,4-dimethylnon-1-en-5-one
SMILESC=C[C@H](C)[C@H](C)C(=O)CCCC
InChIInChI=1S/C11H20O/c1-5-7-8-11(12)10(4)9(3)6-2/h6,9-10H,2,5,7-8H2,1,3-4H3/t9-,10-/m0/s1
InChIKeyXOEDDWRHOIBRGX-UWVGGRQHSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methylhexadec-1-en-4-one
CID 15633952
ethyl 2,3-dimethylpent-4-enoate
CID 13254527
2-methylheptan-3-one;hydrate
CID 176897102
(3S)-2,3-dimethylnonadecan-4-one
CID 174010260
2-methyl-3-oxoheptanal
CID 89327816
(2S,3S)-3-methyl-2-phenyloctan-4-one
CID 100930567
(4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one
CID 162100012
4-but-3-en-2-ylheptane-3,5-dione
CID 21490479
4-propylnon-1-en-5-one
CID 11105997
8-ethenyldocosan-7-one
CID 142765848
2-amino-3-methyldodecan-4-one
CID 116612115
2-ethyl-3-methyl-4-oxotetradecanal
CID 88679242

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-dimethylnon-1-en-5-one?
The IUPAC name of (3S,4S)-3,4-dimethylnon-1-en-5-one (CID 15415993) is (3S,4S)-3,4-dimethylnon-1-en-5-one.
What is the SMILES notation for (3S,4S)-3,4-dimethylnon-1-en-5-one?
The canonical SMILES for (3S,4S)-3,4-dimethylnon-1-en-5-one is C=C[C@H](C)[C@H](C)C(=O)CCCC.
What is the InChIKey of (3S,4S)-3,4-dimethylnon-1-en-5-one?
The InChIKey is XOEDDWRHOIBRGX-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H20O/c1-5-7-8-11(12)10(4)9(3)6-2/h6,9-10H,2,5,7-8H2,1,3-4H3/t9-,10-/m0/s1.
What are the key properties of (3S,4S)-3,4-dimethylnon-1-en-5-one?
(3S,4S)-3,4-dimethylnon-1-en-5-one has a molecular weight of 168.28 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-dimethylnon-1-en-5-one is sourced from PubChem (CID 15415993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).