2-(chloromethyl)-5-heptoxypyran-4-one

C13H19ClO3 — CID 82063996

IUPAC2-(chloromethyl)-5-heptoxypyran-4-one
SMILESCCCCCCCOc1coc(CCl)cc1=O
InChIInChI=1S/C13H19ClO3/c1-2-3-4-5-6-7-16-13-10-17-11(9-14)8-12(13)15/h8,10H,2-7,9H2,1H3
InChIKeyBMQYRJOKXIGHEA-UHFFFAOYSA-N
MW258.75 g/mol
LogP3.73
Rot. Bonds8

About 2-(chloromethyl)-5-heptoxypyran-4-one

2-(chloromethyl)-5-heptoxypyran-4-one (PubChem CID 82063996) has the molecular formula C13H19ClO3 and a molecular weight of 258.75 g/mol. Its IUPAC name is 2-(chloromethyl)-5-heptoxypyran-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-5-heptoxypyran-4-one
PubChem CID82063996
Molecular FormulaC13H19ClO3
Molecular Weight258.75 g/mol
Exact Mass258.10
IUPAC Name2-(chloromethyl)-5-heptoxypyran-4-one
SMILESCCCCCCCOc1coc(CCl)cc1=O
InChIInChI=1S/C13H19ClO3/c1-2-3-4-5-6-7-16-13-10-17-11(9-14)8-12(13)15/h8,10H,2-7,9H2,1H3
InChIKeyBMQYRJOKXIGHEA-UHFFFAOYSA-N
XLogP3.73
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-5-ethoxypyran-4-one
CID 82063995
2-(chloromethyl)-5-[2-(dimethylamino)ethoxy]pyran-4-one
CID 82064006
5-butoxy-2-(hydroxymethyl)pyran-4-one
CID 14749913
2-(hydroxymethyl)-5-[5-(2-propylphenoxy)pentoxy]pyran-4-one
CID 10308881
2-(chloromethyl)-5-pentoxy-1H-pyridin-4-one
CID 82063817
1,2-bis(chloromethyl)-4,5-dioctoxybenzene
CID 139761510
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
5-[5-(4-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one
CID 10193473
1,4-bis(chloromethyl)-2,5-dipentoxybenzene
CID 71342783
3,4-didecoxyfuran
CID 172804324
1,2,4-trichloro-5-undecoxybenzene
CID 518118
2-(butoxymethyl)-5-phenylmethoxypyran-4-one
CID 10517453

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-heptoxypyran-4-one?
The IUPAC name of 2-(chloromethyl)-5-heptoxypyran-4-one (CID 82063996) is 2-(chloromethyl)-5-heptoxypyran-4-one.
What is the SMILES notation for 2-(chloromethyl)-5-heptoxypyran-4-one?
The canonical SMILES for 2-(chloromethyl)-5-heptoxypyran-4-one is CCCCCCCOc1coc(CCl)cc1=O.
What is the InChIKey of 2-(chloromethyl)-5-heptoxypyran-4-one?
The InChIKey is BMQYRJOKXIGHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO3/c1-2-3-4-5-6-7-16-13-10-17-11(9-14)8-12(13)15/h8,10H,2-7,9H2,1H3.
What are the key properties of 2-(chloromethyl)-5-heptoxypyran-4-one?
2-(chloromethyl)-5-heptoxypyran-4-one has a molecular weight of 258.75 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-heptoxypyran-4-one is sourced from PubChem (CID 82063996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).