3-chloro-2-ethyl-4-hexyl-2H-furan-5-one

C12H19ClO2 — CID 11241717

IUPAC3-chloro-2-ethyl-4-hexyl-2H-furan-5-one
SMILESCCCCCCC1=C(Cl)C(CC)OC1=O
InChIInChI=1S/C12H19ClO2/c1-3-5-6-7-8-9-11(13)10(4-2)15-12(9)14/h10H,3-8H2,1-2H3
InChIKeyIQTURJBETFCLHU-UHFFFAOYSA-N
MW230.73 g/mol
LogP3.79
Rot. Bonds6

About 3-chloro-2-ethyl-4-hexyl-2H-furan-5-one

3-chloro-2-ethyl-4-hexyl-2H-furan-5-one (PubChem CID 11241717) has the molecular formula C12H19ClO2 and a molecular weight of 230.73 g/mol. Its IUPAC name is 3-chloro-2-ethyl-4-hexyl-2H-furan-5-one.

Molecular Properties

Compound Name3-chloro-2-ethyl-4-hexyl-2H-furan-5-one
PubChem CID11241717
Molecular FormulaC12H19ClO2
Molecular Weight230.73 g/mol
Exact Mass230.11
IUPAC Name3-chloro-2-ethyl-4-hexyl-2H-furan-5-one
SMILESCCCCCCC1=C(Cl)C(CC)OC1=O
InChIInChI=1S/C12H19ClO2/c1-3-5-6-7-8-9-11(13)10(4-2)15-12(9)14/h10H,3-8H2,1-2H3
InChIKeyIQTURJBETFCLHU-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.73
LogP ≤ 53.79
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-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
CID 5315566
3-butyl-4-hexyl-2-methyl-2H-furan-5-one
CID 139240510
16-(4-Methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)hexadecan-2-yl acetate
CID 334787
Dipropan-2-yl cyclohexene-1,2-dicarboxylate
CID 347763
(2R)-4-heptyl-3-iodo-2-methyl-2H-furan-5-one
CID 10853249
Ethyl 2-chloro-3-oxocycloheptene-1-carboxylate
CID 12342077
1-Butyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3-one
CID 139238748
1-Butyl-1,4,5,6,7,8-hexahydrocyclohepta[c]furan-3-one
CID 139238750
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
Pestatheranone A
CID 170989029
Methyl 2-chlorocyclohex-1-ene-1-carboxylate
CID 12465931

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-ethyl-4-hexyl-2H-furan-5-one?
The IUPAC name of 3-chloro-2-ethyl-4-hexyl-2H-furan-5-one (CID 11241717) is 3-chloro-2-ethyl-4-hexyl-2H-furan-5-one.
What is the SMILES notation for 3-chloro-2-ethyl-4-hexyl-2H-furan-5-one?
The canonical SMILES for 3-chloro-2-ethyl-4-hexyl-2H-furan-5-one is CCCCCCC1=C(Cl)C(CC)OC1=O.
What is the InChIKey of 3-chloro-2-ethyl-4-hexyl-2H-furan-5-one?
The InChIKey is IQTURJBETFCLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClO2/c1-3-5-6-7-8-9-11(13)10(4-2)15-12(9)14/h10H,3-8H2,1-2H3.
What are the key properties of 3-chloro-2-ethyl-4-hexyl-2H-furan-5-one?
3-chloro-2-ethyl-4-hexyl-2H-furan-5-one has a molecular weight of 230.73 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-ethyl-4-hexyl-2H-furan-5-one is sourced from PubChem (CID 11241717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).