4-(3-chloropropyl)-5,6-dipropylpyran-2-one

C14H21ClO2 — CID 15892813

IUPAC4-(3-chloropropyl)-5,6-dipropylpyran-2-one
SMILESCCCc1oc(=O)cc(CCCCl)c1CCC
InChIInChI=1S/C14H21ClO2/c1-3-6-12-11(8-5-9-15)10-14(16)17-13(12)7-4-2/h10H,3-9H2,1-2H3
InChIKeyKRRTUJXLDMJSRZ-UHFFFAOYSA-N
MW256.77 g/mol
LogP3.72
Rot. Bonds7

About 4-(3-chloropropyl)-5,6-dipropylpyran-2-one

4-(3-chloropropyl)-5,6-dipropylpyran-2-one (PubChem CID 15892813) has the molecular formula C14H21ClO2 and a molecular weight of 256.77 g/mol. Its IUPAC name is 4-(3-chloropropyl)-5,6-dipropylpyran-2-one.

Molecular Properties

Compound Name4-(3-chloropropyl)-5,6-dipropylpyran-2-one
PubChem CID15892813
Molecular FormulaC14H21ClO2
Molecular Weight256.77 g/mol
Exact Mass256.12
IUPAC Name4-(3-chloropropyl)-5,6-dipropylpyran-2-one
SMILESCCCc1oc(=O)cc(CCCCl)c1CCC
InChIInChI=1S/C14H21ClO2/c1-3-6-12-11(8-5-9-15)10-14(16)17-13(12)7-4-2/h10H,3-9H2,1-2H3
InChIKeyKRRTUJXLDMJSRZ-UHFFFAOYSA-N
XLogP3.72
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.77
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Heptyl-6-methylpyran-2-one
CID 44344275
4-Hexyl-6-methylpyran-2-one
CID 44344277
6-Methyl-4-octylpyran-2-one
CID 44344393
4-Butyl-5,6-diethyl-2H-pyran-2-one
CID 6422992
4-Butyl-5,6-dipropyl-2H-pyran-2-one
CID 6424529
5,6-Dipropyl-4-hexyl-2H-pyran-2-one
CID 6424564
6-(2-Chloroethyl)-4-methylpyran-2-one
CID 54511895
4-Butyl-5-ethyl-6-methylpyran-2-one
CID 139840441
4-(5-Chloropentanoyl)-6-methylpyran-2-one
CID 135041085
6-(3-Chloropropyl)-5-prop-2-enylpyran-2-one
CID 164687109
3-(Chloromethyl)-4,6-dimethylpyran-2-one
CID 53634960
6-[(Z)-5-chloropent-1-enyl]-5-ethyl-3-methylpyran-2-one
CID 129041858

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropyl)-5,6-dipropylpyran-2-one?
The IUPAC name of 4-(3-chloropropyl)-5,6-dipropylpyran-2-one (CID 15892813) is 4-(3-chloropropyl)-5,6-dipropylpyran-2-one.
What is the SMILES notation for 4-(3-chloropropyl)-5,6-dipropylpyran-2-one?
The canonical SMILES for 4-(3-chloropropyl)-5,6-dipropylpyran-2-one is CCCc1oc(=O)cc(CCCCl)c1CCC.
What is the InChIKey of 4-(3-chloropropyl)-5,6-dipropylpyran-2-one?
The InChIKey is KRRTUJXLDMJSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO2/c1-3-6-12-11(8-5-9-15)10-14(16)17-13(12)7-4-2/h10H,3-9H2,1-2H3.
What are the key properties of 4-(3-chloropropyl)-5,6-dipropylpyran-2-one?
4-(3-chloropropyl)-5,6-dipropylpyran-2-one has a molecular weight of 256.77 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropyl)-5,6-dipropylpyran-2-one is sourced from PubChem (CID 15892813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).