(Z,3S,5R)-3-ethyl-4,5-dimethylnon-7-en-2-one

C13H24O — CID 90350771

IUPAC(Z,3S,5R)-3-ethyl-4,5-dimethylnon-7-en-2-one
SMILESC/C=C\C[C@@H](C)C(C)C(CC)C(C)=O
InChIInChI=1S/C13H24O/c1-6-8-9-10(3)11(4)13(7-2)12(5)14/h6,8,10-11,13H,7,9H2,1-5H3/b8-6-/t10-,11?,13?/m1/s1
InChIKeyITYVPKVGQKJKRU-KECQIOHMSA-N
MW196.33 g/mol
LogP3.84
Rot. Bonds6

About (Z,3S,5R)-3-ethyl-4,5-dimethylnon-7-en-2-one

(Z,3S,5R)-3-ethyl-4,5-dimethylnon-7-en-2-one (PubChem CID 90350771) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is (Z,3S,5R)-3-ethyl-4,5-dimethylnon-7-en-2-one.

Molecular Properties

Compound Name(Z,3S,5R)-3-ethyl-4,5-dimethylnon-7-en-2-one
PubChem CID90350771
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name(Z,3S,5R)-3-ethyl-4,5-dimethylnon-7-en-2-one
SMILESC/C=C\C[C@@H](C)C(C)C(CC)C(C)=O
InChIInChI=1S/C13H24O/c1-6-8-9-10(3)11(4)13(7-2)12(5)14/h6,8,10-11,13H,7,9H2,1-5H3/b8-6-/t10-,11?,13?/m1/s1
InChIKeyITYVPKVGQKJKRU-KECQIOHMSA-N
XLogP3.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.84
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

(3S,5R,7E)-3-ethyl-4,5-dimethyl-7-[(2-methylpropan-2-yl)oxyimino]heptan-2-one
CID 90350763
(E)-2-[(E)-but-2-enyl]-3-methylhept-5-enoic acid
CID 20820807
calcium;hydride;3-methylhept-5-en-2-one
CID 175109385
(E,4R,5R)-3-ethyl-5-methylnon-7-en-4-ol
CID 89149802
(E,3S,4R)-3,4-dimethyloct-6-enamide
CID 89087152
(Z,2S)-3-ethylhept-5-en-2-ol
CID 89085981
(E)-3-hydroxy-4-methyloct-6-enoic acid
CID 87602853
4-methyloct-6-en-2-one
CID 54170853
4-methyloct-6-en-3-one
CID 73301984
(E,2R)-2-ethylhex-4-enoic acid
CID 11579146
(E)-5-methylhept-2-ene
CID 5364849
ethane;(E)-N,3,4-trimethyloct-6-enamide
CID 144600492

Frequently Asked Questions

What is the IUPAC name of (Z,3S,5R)-3-ethyl-4,5-dimethylnon-7-en-2-one?
The IUPAC name of (Z,3S,5R)-3-ethyl-4,5-dimethylnon-7-en-2-one (CID 90350771) is (Z,3S,5R)-3-ethyl-4,5-dimethylnon-7-en-2-one.
What is the SMILES notation for (Z,3S,5R)-3-ethyl-4,5-dimethylnon-7-en-2-one?
The canonical SMILES for (Z,3S,5R)-3-ethyl-4,5-dimethylnon-7-en-2-one is C/C=C\C[C@@H](C)C(C)C(CC)C(C)=O.
What is the InChIKey of (Z,3S,5R)-3-ethyl-4,5-dimethylnon-7-en-2-one?
The InChIKey is ITYVPKVGQKJKRU-KECQIOHMSA-N. The full InChI is InChI=1S/C13H24O/c1-6-8-9-10(3)11(4)13(7-2)12(5)14/h6,8,10-11,13H,7,9H2,1-5H3/b8-6-/t10-,11?,13?/m1/s1.
What are the key properties of (Z,3S,5R)-3-ethyl-4,5-dimethylnon-7-en-2-one?
(Z,3S,5R)-3-ethyl-4,5-dimethylnon-7-en-2-one has a molecular weight of 196.33 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S,5R)-3-ethyl-4,5-dimethylnon-7-en-2-one is sourced from PubChem (CID 90350771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).