2-butyl-3-chloro-4-pentyl-2H-furan-5-one

C13H21ClO2 — CID 11436495

IUPAC2-butyl-3-chloro-4-pentyl-2H-furan-5-one
SMILESCCCCCC1=C(Cl)C(CCCC)OC1=O
InChIInChI=1S/C13H21ClO2/c1-3-5-7-8-10-12(14)11(9-6-4-2)16-13(10)15/h11H,3-9H2,1-2H3
InChIKeyFFJSLNDWJXZLLF-UHFFFAOYSA-N
MW244.76 g/mol
LogP4.18
Rot. Bonds7

About 2-butyl-3-chloro-4-pentyl-2H-furan-5-one

2-butyl-3-chloro-4-pentyl-2H-furan-5-one (PubChem CID 11436495) has the molecular formula C13H21ClO2 and a molecular weight of 244.76 g/mol. Its IUPAC name is 2-butyl-3-chloro-4-pentyl-2H-furan-5-one.

Molecular Properties

Compound Name2-butyl-3-chloro-4-pentyl-2H-furan-5-one
PubChem CID11436495
Molecular FormulaC13H21ClO2
Molecular Weight244.76 g/mol
Exact Mass244.12
IUPAC Name2-butyl-3-chloro-4-pentyl-2H-furan-5-one
SMILESCCCCCC1=C(Cl)C(CCCC)OC1=O
InChIInChI=1S/C13H21ClO2/c1-3-5-7-8-10-12(14)11(9-6-4-2)16-13(10)15/h11H,3-9H2,1-2H3
InChIKeyFFJSLNDWJXZLLF-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.76
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-methylcyclopent-1-ene-1-carboxylate
CID 13416667
3-butyl-4-hexyl-2-methyl-2H-furan-5-one
CID 139240510
Ethyl 2-chloro-3-oxocycloheptene-1-carboxylate
CID 12342077
1-butyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[c]furan-3-one
CID 139238752
1-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[c]furan-3-one
CID 139238754
Methyl 2-chlorocyclohex-1-ene-1-carboxylate
CID 12465931
3-(5-Chloropentyl)-4-methyl-2,5-furandione
CID 11378943
Diethyl cyclopent-1-ene-1,2-dicarboxylate
CID 12644248
Ethyl 2-chlorocyclopentene-1-carboxylate
CID 14902751
Ethyl 2-ethylcyclopentene-1-carboxylate
CID 15140604
4-Methyl-3-pentylfuran-2(5H)-one
CID 15953432
3-Chloro-4-hexylfuran-2,5-dione
CID 46738636

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-chloro-4-pentyl-2H-furan-5-one?
The IUPAC name of 2-butyl-3-chloro-4-pentyl-2H-furan-5-one (CID 11436495) is 2-butyl-3-chloro-4-pentyl-2H-furan-5-one.
What is the SMILES notation for 2-butyl-3-chloro-4-pentyl-2H-furan-5-one?
The canonical SMILES for 2-butyl-3-chloro-4-pentyl-2H-furan-5-one is CCCCCC1=C(Cl)C(CCCC)OC1=O.
What is the InChIKey of 2-butyl-3-chloro-4-pentyl-2H-furan-5-one?
The InChIKey is FFJSLNDWJXZLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClO2/c1-3-5-7-8-10-12(14)11(9-6-4-2)16-13(10)15/h11H,3-9H2,1-2H3.
What are the key properties of 2-butyl-3-chloro-4-pentyl-2H-furan-5-one?
2-butyl-3-chloro-4-pentyl-2H-furan-5-one has a molecular weight of 244.76 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-chloro-4-pentyl-2H-furan-5-one is sourced from PubChem (CID 11436495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).