(4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one

C20H40O2 — CID 162100012

IUPAC(4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one
SMILESCCCCC(=O)[C@@H](C)CCC.CCCCC(=O)[C@H](C)CCC
InChIInChI=1S/2C10H20O/c2*1-4-6-8-10(11)9(3)7-5-2/h2*9H,4-8H2,1-3H3/t2*9-/m10/s1
InChIKeyZETGIMOKGDAEBM-IGXPJQGBSA-N
MW312.54 g/mol
LogP6.36
Rot. Bonds12

About (4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one

(4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one (PubChem CID 162100012) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is (4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one.

Molecular Properties

Compound Name(4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one
PubChem CID162100012
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name(4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one
SMILESCCCCC(=O)[C@@H](C)CCC.CCCCC(=O)[C@H](C)CCC
InChIInChI=1S/2C10H20O/c2*1-4-6-8-10(11)9(3)7-5-2/h2*9H,4-8H2,1-3H3/t2*9-/m10/s1
InChIKeyZETGIMOKGDAEBM-IGXPJQGBSA-N
XLogP6.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-methyldecane-2,6-dione
CID 14545114
10-amino-6-methylundecan-5-one
CID 116574155
1-hydroxy-4-methylheptan-3-one
CID 87401678
4-propylnonan-5-one
CID 19931333
(4R)-4-methylheptan-3-one
CID 12696684
5-methyltridecane-2,6-dione
CID 13130352
2-methylheptan-3-one;hydrate
CID 176897102
1-methoxy-3-methyltridecan-4-one
CID 115807260
2,5-dimethyloctan-4-one
CID 88817499
1-(9-methyl-8-oxododecyl)pyrrole-2,5-dione
CID 122493730
4-methyl-5-methylidenenonane
CID 123995801
3-oxo-2-propylheptanal
CID 90932849

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one?
The IUPAC name of (4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one (CID 162100012) is (4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one.
What is the SMILES notation for (4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one?
The canonical SMILES for (4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one is CCCCC(=O)[C@@H](C)CCC.CCCCC(=O)[C@H](C)CCC.
What is the InChIKey of (4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one?
The InChIKey is ZETGIMOKGDAEBM-IGXPJQGBSA-N. The full InChI is InChI=1S/2C10H20O/c2*1-4-6-8-10(11)9(3)7-5-2/h2*9H,4-8H2,1-3H3/t2*9-/m10/s1.
What are the key properties of (4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one?
(4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one has a molecular weight of 312.54 g/mol, XLogP of 6.36, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one is sourced from PubChem (CID 162100012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).