(5S)-5-methyl-5-propan-2-ylnonan-2-one

C13H26O — CID 157356592

IUPAC(5S)-5-methyl-5-propan-2-ylnonan-2-one
SMILESCCCC[C@@](C)(CCC(C)=O)C(C)C
InChIInChI=1S/C13H26O/c1-6-7-9-13(5,11(2)3)10-8-12(4)14/h11H,6-10H2,1-5H3/t13-/m0/s1
InChIKeyQHYCFNSZGQVNJT-ZDUSSCGKSA-N
MW198.35 g/mol
LogP4.21
Rot. Bonds7

About (5S)-5-methyl-5-propan-2-ylnonan-2-one

(5S)-5-methyl-5-propan-2-ylnonan-2-one (PubChem CID 157356592) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is (5S)-5-methyl-5-propan-2-ylnonan-2-one.

Molecular Properties

Compound Name(5S)-5-methyl-5-propan-2-ylnonan-2-one
PubChem CID157356592
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name(5S)-5-methyl-5-propan-2-ylnonan-2-one
SMILESCCCC[C@@](C)(CCC(C)=O)C(C)C
InChIInChI=1S/C13H26O/c1-6-7-9-13(5,11(2)3)10-8-12(4)14/h11H,6-10H2,1-5H3/t13-/m0/s1
InChIKeyQHYCFNSZGQVNJT-ZDUSSCGKSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 87930599
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CID 126626622
6-hydroxy-6-methylnonan-2-one
CID 90772739
3-ethyl-2,3-dimethylnonane
CID 57490996
hexan-2-one;2,2,4,4-tetramethylpentan-3-one
CID 87147790
3-ethyl-2,3-dimethyldecane
CID 57491701
7,7-dimethyltridecan-2-one
CID 19931393
5,5-dimethyltridecane-2,7-dione
CID 173128843
2,4-dimethyloctan-4-yl acetate
CID 13307726
molybdenum;octan-2-one;hydrate
CID 174900945
2,2-dimethylhexane;2-methylpropanoic acid
CID 159057066

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-5-propan-2-ylnonan-2-one?
The IUPAC name of (5S)-5-methyl-5-propan-2-ylnonan-2-one (CID 157356592) is (5S)-5-methyl-5-propan-2-ylnonan-2-one.
What is the SMILES notation for (5S)-5-methyl-5-propan-2-ylnonan-2-one?
The canonical SMILES for (5S)-5-methyl-5-propan-2-ylnonan-2-one is CCCC[C@@](C)(CCC(C)=O)C(C)C.
What is the InChIKey of (5S)-5-methyl-5-propan-2-ylnonan-2-one?
The InChIKey is QHYCFNSZGQVNJT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H26O/c1-6-7-9-13(5,11(2)3)10-8-12(4)14/h11H,6-10H2,1-5H3/t13-/m0/s1.
What are the key properties of (5S)-5-methyl-5-propan-2-ylnonan-2-one?
(5S)-5-methyl-5-propan-2-ylnonan-2-one has a molecular weight of 198.35 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-5-propan-2-ylnonan-2-one is sourced from PubChem (CID 157356592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).