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

C14H21ClO2 — CID 11253885

IUPAC4-butyl-3-chloro-2-cyclohexyl-2H-furan-5-one
SMILESCCCCC1=C(Cl)C(C2CCCCC2)OC1=O
InChIInChI=1S/C14H21ClO2/c1-2-3-9-11-12(15)13(17-14(11)16)10-7-5-4-6-8-10/h10,13H,2-9H2,1H3
InChIKeyRHTWYCBEBIFTHF-UHFFFAOYSA-N
MW256.77 g/mol
LogP4.18
Rot. Bonds4

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

4-butyl-3-chloro-2-cyclohexyl-2H-furan-5-one (PubChem CID 11253885) has the molecular formula C14H21ClO2 and a molecular weight of 256.77 g/mol. Its IUPAC name is 4-butyl-3-chloro-2-cyclohexyl-2H-furan-5-one.

Molecular Properties

Compound Name4-butyl-3-chloro-2-cyclohexyl-2H-furan-5-one
PubChem CID11253885
Molecular FormulaC14H21ClO2
Molecular Weight256.77 g/mol
Exact Mass256.12
IUPAC Name4-butyl-3-chloro-2-cyclohexyl-2H-furan-5-one
SMILESCCCCC1=C(Cl)C(C2CCCCC2)OC1=O
InChIInChI=1S/C14H21ClO2/c1-2-3-9-11-12(15)13(17-14(11)16)10-7-5-4-6-8-10/h10,13H,2-9H2,1H3
InChIKeyRHTWYCBEBIFTHF-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.77
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 2-(chloromethyl)-4-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 11572446
3-Chloro-4-cyclohexyl-2,5-dihydrofuran-2,5-dione
CID 20110393
(3Z,4S,5S)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 10879977
(3Z,4R,5S)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 134899824
(3Z,4R,5S)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 134900125
(3Z,4S,5S)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 134981165
3,4-dichloro-5-(2-oxocyclohexyl)-2(5H)-furanone
CID 5050024
3-chloro-2-cyclohexyl-2H-furan-5-one
CID 10726733
Ethyl 2-(chloromethyl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 11536072
methyl 2-(chloromethyl)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate
CID 11637342
(3Z,4R,5R)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 11832316
Propan-2-yl bicyclo[2.2.1]hept-1-ene-2-carboxylate
CID 174918623

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-chloro-2-cyclohexyl-2H-furan-5-one?
The IUPAC name of 4-butyl-3-chloro-2-cyclohexyl-2H-furan-5-one (CID 11253885) is 4-butyl-3-chloro-2-cyclohexyl-2H-furan-5-one.
What is the SMILES notation for 4-butyl-3-chloro-2-cyclohexyl-2H-furan-5-one?
The canonical SMILES for 4-butyl-3-chloro-2-cyclohexyl-2H-furan-5-one is CCCCC1=C(Cl)C(C2CCCCC2)OC1=O.
What is the InChIKey of 4-butyl-3-chloro-2-cyclohexyl-2H-furan-5-one?
The InChIKey is RHTWYCBEBIFTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO2/c1-2-3-9-11-12(15)13(17-14(11)16)10-7-5-4-6-8-10/h10,13H,2-9H2,1H3.
What are the key properties of 4-butyl-3-chloro-2-cyclohexyl-2H-furan-5-one?
4-butyl-3-chloro-2-cyclohexyl-2H-furan-5-one has a molecular weight of 256.77 g/mol, XLogP of 4.18, 4 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-cyclohexyl-2H-furan-5-one is sourced from PubChem (CID 11253885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).