3-(2-chloroethyl)-7-methyloctan-2-one

C11H21ClO — CID 103344167

IUPAC3-(2-chloroethyl)-7-methyloctan-2-one
SMILESCC(=O)C(CCCl)CCCC(C)C
InChIInChI=1S/C11H21ClO/c1-9(2)5-4-6-11(7-8-12)10(3)13/h9,11H,4-8H2,1-3H3
InChIKeySEJFAMYOYKJUHD-UHFFFAOYSA-N
MW204.74 g/mol
LogP3.65
Rot. Bonds7

About 3-(2-chloroethyl)-7-methyloctan-2-one

3-(2-chloroethyl)-7-methyloctan-2-one (PubChem CID 103344167) has the molecular formula C11H21ClO and a molecular weight of 204.74 g/mol. Its IUPAC name is 3-(2-chloroethyl)-7-methyloctan-2-one.

Molecular Properties

Compound Name3-(2-chloroethyl)-7-methyloctan-2-one
PubChem CID103344167
Molecular FormulaC11H21ClO
Molecular Weight204.74 g/mol
Exact Mass204.13
IUPAC Name3-(2-chloroethyl)-7-methyloctan-2-one
SMILESCC(=O)C(CCCl)CCCC(C)C
InChIInChI=1S/C11H21ClO/c1-9(2)5-4-6-11(7-8-12)10(3)13/h9,11H,4-8H2,1-3H3
InChIKeySEJFAMYOYKJUHD-UHFFFAOYSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.74
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(2-chloroethyl)-7-methyloctan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-chloroethyl)-6-methoxyhexan-2-one
CID 103344104
3-(2-chloroethyl)-5-propan-2-yloxypentan-2-one
CID 103344126
3-(2-tert-butylsulfonylethyl)-5-chloropentan-2-one
CID 106729211
3-(2-chloroethyl)-5-(2-methoxyethoxy)pentan-2-one
CID 103344233
CID 175745189
CID 175745189
2,7-bis(11-methyldodecyl)octanedioic acid
CID 175152191
3-pentylnonan-2-one
CID 21290467
4-ethyl-8-methylnonan-3-one
CID 141074737
(2S,3S)-2-chloro-3,7-dimethyloctanoyl chloride
CID 88646645
dichloromethane;3,5-dichloropentan-2-one
CID 174884835
(2S)-2-chloro-N-[(2S)-6-methylheptan-2-yl]propanamide
CID 92660565
methyl 6-methyl-2-(3-methylbutyl)heptanoate
CID 134250687

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-7-methyloctan-2-one?
The IUPAC name of 3-(2-chloroethyl)-7-methyloctan-2-one (CID 103344167) is 3-(2-chloroethyl)-7-methyloctan-2-one.
What is the SMILES notation for 3-(2-chloroethyl)-7-methyloctan-2-one?
The canonical SMILES for 3-(2-chloroethyl)-7-methyloctan-2-one is CC(=O)C(CCCl)CCCC(C)C.
What is the InChIKey of 3-(2-chloroethyl)-7-methyloctan-2-one?
The InChIKey is SEJFAMYOYKJUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClO/c1-9(2)5-4-6-11(7-8-12)10(3)13/h9,11H,4-8H2,1-3H3.
What are the key properties of 3-(2-chloroethyl)-7-methyloctan-2-one?
3-(2-chloroethyl)-7-methyloctan-2-one has a molecular weight of 204.74 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-7-methyloctan-2-one is sourced from PubChem (CID 103344167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).