3-(2-chloroethyl)-6-methoxyhexan-2-one

C9H17ClO2 — CID 103344104

IUPAC3-(2-chloroethyl)-6-methoxyhexan-2-one
SMILESCOCCCC(CCCl)C(C)=O
InChIInChI=1S/C9H17ClO2/c1-8(11)9(5-6-10)4-3-7-12-2/h9H,3-7H2,1-2H3
InChIKeyFEWGPBZFHBKCNF-UHFFFAOYSA-N
MW192.69 g/mol
LogP2.25
Rot. Bonds7

About 3-(2-chloroethyl)-6-methoxyhexan-2-one

3-(2-chloroethyl)-6-methoxyhexan-2-one (PubChem CID 103344104) has the molecular formula C9H17ClO2 and a molecular weight of 192.69 g/mol. Its IUPAC name is 3-(2-chloroethyl)-6-methoxyhexan-2-one.

Molecular Properties

Compound Name3-(2-chloroethyl)-6-methoxyhexan-2-one
PubChem CID103344104
Molecular FormulaC9H17ClO2
Molecular Weight192.69 g/mol
Exact Mass192.09
IUPAC Name3-(2-chloroethyl)-6-methoxyhexan-2-one
SMILESCOCCCC(CCCl)C(C)=O
InChIInChI=1S/C9H17ClO2/c1-8(11)9(5-6-10)4-3-7-12-2/h9H,3-7H2,1-2H3
InChIKeyFEWGPBZFHBKCNF-UHFFFAOYSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3-(2-chloroethyl)-5-(2-methoxyethoxy)pentan-2-one
CID 103344233
3-(2-chloroethyl)-7-methyloctan-2-one
CID 103344167
3-(2-chloroethyl)-5-[(2-methylpropan-2-yl)oxy]pentan-2-one
CID 103344143
3-(3-methoxypropyl)hex-5-en-2-one
CID 59857922
3-(2-chloroethyl)-5-propan-2-yloxypentan-2-one
CID 103344126
3-(2-tert-butylsulfonylethyl)-5-chloropentan-2-one
CID 106729211
2-amino-5-methoxypentanoic acid
CID 18361135
methyl 2-bromo-5-methoxypentanoate
CID 130430198
N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methoxypropane-1-sulfonamide
CID 106356510
6-ethoxy-3-ethylhexan-2-one
CID 65180817
N-(1-chloro-6-methoxy-2-oxohexan-3-yl)-2,2-difluoroacetamide
CID 103516338
3-pentylnonan-2-one
CID 21290467

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-6-methoxyhexan-2-one?
The IUPAC name of 3-(2-chloroethyl)-6-methoxyhexan-2-one (CID 103344104) is 3-(2-chloroethyl)-6-methoxyhexan-2-one.
What is the SMILES notation for 3-(2-chloroethyl)-6-methoxyhexan-2-one?
The canonical SMILES for 3-(2-chloroethyl)-6-methoxyhexan-2-one is COCCCC(CCCl)C(C)=O.
What is the InChIKey of 3-(2-chloroethyl)-6-methoxyhexan-2-one?
The InChIKey is FEWGPBZFHBKCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO2/c1-8(11)9(5-6-10)4-3-7-12-2/h9H,3-7H2,1-2H3.
What are the key properties of 3-(2-chloroethyl)-6-methoxyhexan-2-one?
3-(2-chloroethyl)-6-methoxyhexan-2-one has a molecular weight of 192.69 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-6-methoxyhexan-2-one is sourced from PubChem (CID 103344104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).