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

C13H21ClO2 — CID 11149239

IUPAC4-butyl-3-chloro-2-pentyl-2H-furan-5-one
SMILESCCCCCC1OC(=O)C(CCCC)=C1Cl
InChIInChI=1S/C13H21ClO2/c1-3-5-7-9-11-12(14)10(8-6-4-2)13(15)16-11/h11H,3-9H2,1-2H3
InChIKeyJTHFRYBUKKRLLO-UHFFFAOYSA-N
MW244.76 g/mol
LogP4.18
Rot. Bonds7

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

4-butyl-3-chloro-2-pentyl-2H-furan-5-one (PubChem CID 11149239) has the molecular formula C13H21ClO2 and a molecular weight of 244.76 g/mol. Its IUPAC name is 4-butyl-3-chloro-2-pentyl-2H-furan-5-one.

Molecular Properties

Compound Name4-butyl-3-chloro-2-pentyl-2H-furan-5-one
PubChem CID11149239
Molecular FormulaC13H21ClO2
Molecular Weight244.76 g/mol
Exact Mass244.12
IUPAC Name4-butyl-3-chloro-2-pentyl-2H-furan-5-one
SMILESCCCCCC1OC(=O)C(CCCC)=C1Cl
InChIInChI=1S/C13H21ClO2/c1-3-5-7-9-11-12(14)10(8-6-4-2)13(15)16-11/h11H,3-9H2,1-2H3
InChIKeyJTHFRYBUKKRLLO-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

3-butyl-4-hexyl-2-methyl-2H-furan-5-one
CID 139240510
1-Cyclopentene-1-carboxylic acid, 2-chloro-, methyl ester
CID 11194493
Ethyl 2-chlorocyclopentene-1-carboxylate
CID 14902751
1-O-butyl 4-O-chloro (E)-2-butyl-3-chlorobut-2-enedioate
CID 18454953
5-Ethyl-3-heptan-3-ylideneoxolan-2-one
CID 57290346
(2R)-3-chloro-4-methyl-2-pentyl-2H-furan-5-one
CID 68176246
1-O-butyl 4-O-chloro 2-butyl-3-chlorobut-2-enedioate
CID 91483802
ethyl (Z)-3-chloro-2-propylhex-2-enoate
CID 101031693
Ethyl 2-chlorocyclohexene-1-carboxylate
CID 130626954
3-Butyl-4-chlorofuran-2,5-dione
CID 139617995
Dipropan-2-yl cyclopentene-1,2-dicarboxylate
CID 141396047
Dipropan-2-yl 2-butyl-3-methylbut-2-enedioate
CID 153938614

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-chloro-2-pentyl-2H-furan-5-one?
The IUPAC name of 4-butyl-3-chloro-2-pentyl-2H-furan-5-one (CID 11149239) is 4-butyl-3-chloro-2-pentyl-2H-furan-5-one.
What is the SMILES notation for 4-butyl-3-chloro-2-pentyl-2H-furan-5-one?
The canonical SMILES for 4-butyl-3-chloro-2-pentyl-2H-furan-5-one is CCCCCC1OC(=O)C(CCCC)=C1Cl.
What is the InChIKey of 4-butyl-3-chloro-2-pentyl-2H-furan-5-one?
The InChIKey is JTHFRYBUKKRLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClO2/c1-3-5-7-9-11-12(14)10(8-6-4-2)13(15)16-11/h11H,3-9H2,1-2H3.
What are the key properties of 4-butyl-3-chloro-2-pentyl-2H-furan-5-one?
4-butyl-3-chloro-2-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 4-butyl-3-chloro-2-pentyl-2H-furan-5-one is sourced from PubChem (CID 11149239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).