(6E)-9-chloro-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one

C10H15ClO2 — CID 13085153

IUPAC(6E)-9-chloro-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one
SMILESCC1CCC/C=C/CC(Cl)C(=O)O1
InChIInChI=1S/C10H15ClO2/c1-8-6-4-2-3-5-7-9(11)10(12)13-8/h3,5,8-9H,2,4,6-7H2,1H3/b5-3+
InChIKeyFLPZNNWTRNIYIN-HWKANZROSA-N
MW202.68 g/mol
LogP2.66
Rot. Bonds

About (6E)-9-chloro-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one

(6E)-9-chloro-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one (PubChem CID 13085153) has the molecular formula C10H15ClO2 and a molecular weight of 202.68 g/mol. Its IUPAC name is (6E)-9-chloro-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(6E)-9-chloro-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one
PubChem CID13085153
Molecular FormulaC10H15ClO2
Molecular Weight202.68 g/mol
Exact Mass202.08
IUPAC Name(6E)-9-chloro-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one
SMILESCC1CCC/C=C/CC(Cl)C(=O)O1
InChIInChI=1S/C10H15ClO2/c1-8-6-4-2-3-5-7-9(11)10(12)13-8/h3,5,8-9H,2,4,6-7H2,1H3/b5-3+
InChIKeyFLPZNNWTRNIYIN-HWKANZROSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.68
LogP ≤ 52.66
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'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-9-chloro-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The IUPAC name of (6E)-9-chloro-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one (CID 13085153) is (6E)-9-chloro-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (6E)-9-chloro-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (6E)-9-chloro-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one is CC1CCC/C=C/CC(Cl)C(=O)O1.
What is the InChIKey of (6E)-9-chloro-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The InChIKey is FLPZNNWTRNIYIN-HWKANZROSA-N. The full InChI is InChI=1S/C10H15ClO2/c1-8-6-4-2-3-5-7-9(11)10(12)13-8/h3,5,8-9H,2,4,6-7H2,1H3/b5-3+.
What are the key properties of (6E)-9-chloro-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
(6E)-9-chloro-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one has a molecular weight of 202.68 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-9-chloro-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 13085153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).