4-chloro-3,8-dimethyltricyclo[3.2.1.03,8]octan-2-one

C10H13ClO — CID 123794569

IUPAC4-chloro-3,8-dimethyltricyclo[3.2.1.03,8]octan-2-one
SMILESCC12C(=O)C3CCC(C1Cl)C32C
InChIInChI=1S/C10H13ClO/c1-9-5-3-4-6(9)8(12)10(9,2)7(5)11/h5-7H,3-4H2,1-2H3
InChIKeyFBPTXYWTVQNMAW-UHFFFAOYSA-N
MW184.67 g/mol
LogP2.23
Rot. Bonds

About 4-chloro-3,8-dimethyltricyclo[3.2.1.03,8]octan-2-one

4-chloro-3,8-dimethyltricyclo[3.2.1.03,8]octan-2-one (PubChem CID 123794569) has the molecular formula C10H13ClO and a molecular weight of 184.67 g/mol. Its IUPAC name is 4-chloro-3,8-dimethyltricyclo[3.2.1.03,8]octan-2-one.

Molecular Properties

Compound Name4-chloro-3,8-dimethyltricyclo[3.2.1.03,8]octan-2-one
PubChem CID123794569
Molecular FormulaC10H13ClO
Molecular Weight184.67 g/mol
Exact Mass184.07
IUPAC Name4-chloro-3,8-dimethyltricyclo[3.2.1.03,8]octan-2-one
SMILESCC12C(=O)C3CCC(C1Cl)C32C
InChIInChI=1S/C10H13ClO/c1-9-5-3-4-6(9)8(12)10(9,2)7(5)11/h5-7H,3-4H2,1-2H3
InChIKeyFBPTXYWTVQNMAW-UHFFFAOYSA-N
XLogP2.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-chloro-3,8-dimethyltricyclo[3.2.1.03,8]octan-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

(1R,3S,4S)-3-chloro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 76963025
(1S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 98048147
(1S,2R,5R,7R,8R)-3,4-dichloro-2,8-dimethyltricyclo[5.3.0.02,5]decan-6-one
CID 10911852
3,3-dichlorobicyclo[2.2.0]hexan-2-one
CID 12856941
(1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one
CID 131025350
6-chloro-3,3-dimethylbicyclo[2.2.1]heptan-2-one
CID 550287
6,6-dimethylbicyclo[3.1.0]hexan-2-one
CID 12740328
(3aR,6R,7aR)-3-chloro-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 126687330
(1R,6S)-8,8-dimethylbicyclo[4.2.0]octan-7-one
CID 51357758
(1R,3S,4S)-1,7,7-trimethyl-3-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]diselanyl]bicyclo[2.2.1]heptan-2-one
CID 10895811
1,7,7-trimethyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)diselanyl]bicyclo[2.2.1]heptan-2-one
CID 85297663
trans-(2S,6S)-2,6-dichloro-4,4-dimethylcyclohexan-1-one
CID 130863746

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,8-dimethyltricyclo[3.2.1.03,8]octan-2-one?
The IUPAC name of 4-chloro-3,8-dimethyltricyclo[3.2.1.03,8]octan-2-one (CID 123794569) is 4-chloro-3,8-dimethyltricyclo[3.2.1.03,8]octan-2-one.
What is the SMILES notation for 4-chloro-3,8-dimethyltricyclo[3.2.1.03,8]octan-2-one?
The canonical SMILES for 4-chloro-3,8-dimethyltricyclo[3.2.1.03,8]octan-2-one is CC12C(=O)C3CCC(C1Cl)C32C.
What is the InChIKey of 4-chloro-3,8-dimethyltricyclo[3.2.1.03,8]octan-2-one?
The InChIKey is FBPTXYWTVQNMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO/c1-9-5-3-4-6(9)8(12)10(9,2)7(5)11/h5-7H,3-4H2,1-2H3.
What are the key properties of 4-chloro-3,8-dimethyltricyclo[3.2.1.03,8]octan-2-one?
4-chloro-3,8-dimethyltricyclo[3.2.1.03,8]octan-2-one has a molecular weight of 184.67 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,8-dimethyltricyclo[3.2.1.03,8]octan-2-one is sourced from PubChem (CID 123794569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).