(3S)-7-chloro-3-methylheptan-2-one

C8H15ClO — CID 141061105

IUPAC(3S)-7-chloro-3-methylheptan-2-one
SMILESCC(=O)[C@@H](C)CCCCCl
InChIInChI=1S/C8H15ClO/c1-7(8(2)10)5-3-4-6-9/h7H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyPXOZZIKQFFWWIC-ZETCQYMHSA-N
MW162.66 g/mol
LogP2.62
Rot. Bonds5

About (3S)-7-chloro-3-methylheptan-2-one

(3S)-7-chloro-3-methylheptan-2-one (PubChem CID 141061105) has the molecular formula C8H15ClO and a molecular weight of 162.66 g/mol. Its IUPAC name is (3S)-7-chloro-3-methylheptan-2-one.

Molecular Properties

Compound Name(3S)-7-chloro-3-methylheptan-2-one
PubChem CID141061105
Molecular FormulaC8H15ClO
Molecular Weight162.66 g/mol
Exact Mass162.08
IUPAC Name(3S)-7-chloro-3-methylheptan-2-one
SMILESCC(=O)[C@@H](C)CCCCCl
InChIInChI=1S/C8H15ClO/c1-7(8(2)10)5-3-4-6-9/h7H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyPXOZZIKQFFWWIC-ZETCQYMHSA-N
XLogP2.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.66
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-methyloctan-2-one
CID 158725350
3-methyltridecan-2-one
CID 58341645
3-methyloctadecan-2-one
CID 89177698
3-methylundecan-2-one
CID 12634600
(3S)-7-amino-3-methylheptan-2-one;ethane
CID 145493099
6-methyl-7-oxooctanoic acid
CID 71756573
3-methyloctane-2,7-dione
CID 13063377
7-hydroxy-3-methyldodecan-2-one
CID 91423870
3,11-dimethyltridecane-2,5,12-trione
CID 162032629
2-[2-(2,7-dimethyl-8-oxononanoyl)oxyethoxy]ethyl 2,7-dimethyl-8-oxononanoate
CID 118372687
3-methyl-6-methylsulfonylhexan-2-one
CID 63191488
N-(5-methyl-6-oxoheptyl)propanamide
CID 76588295

Frequently Asked Questions

What is the IUPAC name of (3S)-7-chloro-3-methylheptan-2-one?
The IUPAC name of (3S)-7-chloro-3-methylheptan-2-one (CID 141061105) is (3S)-7-chloro-3-methylheptan-2-one.
What is the SMILES notation for (3S)-7-chloro-3-methylheptan-2-one?
The canonical SMILES for (3S)-7-chloro-3-methylheptan-2-one is CC(=O)[C@@H](C)CCCCCl.
What is the InChIKey of (3S)-7-chloro-3-methylheptan-2-one?
The InChIKey is PXOZZIKQFFWWIC-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H15ClO/c1-7(8(2)10)5-3-4-6-9/h7H,3-6H2,1-2H3/t7-/m0/s1.
What are the key properties of (3S)-7-chloro-3-methylheptan-2-one?
(3S)-7-chloro-3-methylheptan-2-one has a molecular weight of 162.66 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-chloro-3-methylheptan-2-one is sourced from PubChem (CID 141061105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).