1-(3-chloropropyl)-6-oxabicyclo[3.2.1]oct-3-en-7-one

C10H13ClO2 — CID 130003533

IUPAC1-(3-chloropropyl)-6-oxabicyclo[3.2.1]oct-3-en-7-one
SMILESO=C1OC2C=CCC1(CCCCl)C2
InChIInChI=1S/C10H13ClO2/c11-6-2-5-10-4-1-3-8(7-10)13-9(10)12/h1,3,8H,2,4-7H2
InChIKeyHZELHLRJAGBTJW-UHFFFAOYSA-N
MW200.66 g/mol
LogP2.27
Rot. Bonds3

About 1-(3-chloropropyl)-6-oxabicyclo[3.2.1]oct-3-en-7-one

1-(3-chloropropyl)-6-oxabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 130003533) has the molecular formula C10H13ClO2 and a molecular weight of 200.66 g/mol. Its IUPAC name is 1-(3-chloropropyl)-6-oxabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Name1-(3-chloropropyl)-6-oxabicyclo[3.2.1]oct-3-en-7-one
PubChem CID130003533
Molecular FormulaC10H13ClO2
Molecular Weight200.66 g/mol
Exact Mass200.06
IUPAC Name1-(3-chloropropyl)-6-oxabicyclo[3.2.1]oct-3-en-7-one
SMILESO=C1OC2C=CCC1(CCCCl)C2
InChIInChI=1S/C10H13ClO2/c11-6-2-5-10-4-1-3-8(7-10)13-9(10)12/h1,3,8H,2,4-7H2
InChIKeyHZELHLRJAGBTJW-UHFFFAOYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.66
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-chloropropyl)-6-oxabicyclo[3.2.1]oct-3-en-7-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

(1S,5R)-5-dodecylbicyclo[3.2.1]oct-2-en-8-one
CID 15254960
(4S,5S)-5-chloro-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonitrile
CID 134857213
(1R,4R,5R)-1-[4-(4-chlorophenyl)butyl]-4-iodo-6-oxabicyclo[3.2.1]octan-7-one
CID 67780852
(3S,8R)-3,8-bis(chloromethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 12711615
(1S,4R,5R)-4-bromo-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde
CID 15669178
(3S,7aR)-6-(3-chloropropyl)-6,7a-dimethyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 10446002
(5S)-6-oxabicyclo[3.2.1]oct-2-en-7-one
CID 142991530
5-[1-(3-chloropropyl)cyclopentyl]bicyclo[2.2.1]hept-2-ene
CID 18413329
1-(3-chloropropyl)-2,6,7-trioxabicyclo[2.2.2]octane
CID 101011591
7-(4-chlorobutyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 121003180
(3aS,7aR)-7a-(3-chloropropyl)-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
CID 15828402
4-chloro-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one
CID 22887861

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-6-oxabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of 1-(3-chloropropyl)-6-oxabicyclo[3.2.1]oct-3-en-7-one (CID 130003533) is 1-(3-chloropropyl)-6-oxabicyclo[3.2.1]oct-3-en-7-one.
What is the SMILES notation for 1-(3-chloropropyl)-6-oxabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for 1-(3-chloropropyl)-6-oxabicyclo[3.2.1]oct-3-en-7-one is O=C1OC2C=CCC1(CCCCl)C2.
What is the InChIKey of 1-(3-chloropropyl)-6-oxabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is HZELHLRJAGBTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO2/c11-6-2-5-10-4-1-3-8(7-10)13-9(10)12/h1,3,8H,2,4-7H2.
What are the key properties of 1-(3-chloropropyl)-6-oxabicyclo[3.2.1]oct-3-en-7-one?
1-(3-chloropropyl)-6-oxabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 200.66 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-6-oxabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 130003533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).