6-[(Z)-5-chloropent-1-enyl]-5-ethyl-3-methylpyran-2-one

C13H17ClO2 — CID 129041858

IUPAC6-[(Z)-5-chloropent-1-enyl]-5-ethyl-3-methylpyran-2-one
SMILESCCc1cc(C)c(=O)oc1/C=C\CCCCl
InChIInChI=1S/C13H17ClO2/c1-3-11-9-10(2)13(15)16-12(11)7-5-4-6-8-14/h5,7,9H,3-4,6,8H2,1-2H3/b7-5-
InChIKeyWOHNFBIPLGIISF-ALCCZGGFSA-N
MW240.73 g/mol
LogP3.54
Rot. Bonds5

About 6-[(Z)-5-chloropent-1-enyl]-5-ethyl-3-methylpyran-2-one

6-[(Z)-5-chloropent-1-enyl]-5-ethyl-3-methylpyran-2-one (PubChem CID 129041858) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 6-[(Z)-5-chloropent-1-enyl]-5-ethyl-3-methylpyran-2-one.

Molecular Properties

Compound Name6-[(Z)-5-chloropent-1-enyl]-5-ethyl-3-methylpyran-2-one
PubChem CID129041858
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name6-[(Z)-5-chloropent-1-enyl]-5-ethyl-3-methylpyran-2-one
SMILESCCc1cc(C)c(=O)oc1/C=C\CCCCl
InChIInChI=1S/C13H17ClO2/c1-3-11-9-10(2)13(15)16-12(11)7-5-4-6-8-14/h5,7,9H,3-4,6,8H2,1-2H3/b7-5-
InChIKeyWOHNFBIPLGIISF-ALCCZGGFSA-N
XLogP3.54
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-5-chloropent-1-enyl]-5-ethyl-3-methylpyran-2-one?
The IUPAC name of 6-[(Z)-5-chloropent-1-enyl]-5-ethyl-3-methylpyran-2-one (CID 129041858) is 6-[(Z)-5-chloropent-1-enyl]-5-ethyl-3-methylpyran-2-one.
What is the SMILES notation for 6-[(Z)-5-chloropent-1-enyl]-5-ethyl-3-methylpyran-2-one?
The canonical SMILES for 6-[(Z)-5-chloropent-1-enyl]-5-ethyl-3-methylpyran-2-one is CCc1cc(C)c(=O)oc1/C=C\CCCCl.
What is the InChIKey of 6-[(Z)-5-chloropent-1-enyl]-5-ethyl-3-methylpyran-2-one?
The InChIKey is WOHNFBIPLGIISF-ALCCZGGFSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-3-11-9-10(2)13(15)16-12(11)7-5-4-6-8-14/h5,7,9H,3-4,6,8H2,1-2H3/b7-5-.
What are the key properties of 6-[(Z)-5-chloropent-1-enyl]-5-ethyl-3-methylpyran-2-one?
6-[(Z)-5-chloropent-1-enyl]-5-ethyl-3-methylpyran-2-one has a molecular weight of 240.73 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-5-chloropent-1-enyl]-5-ethyl-3-methylpyran-2-one is sourced from PubChem (CID 129041858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).