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

C12H19ClO2 — CID 11345253

IUPAC2-butyl-4-tert-butyl-3-chloro-2H-furan-5-one
SMILESCCCCC1OC(=O)C(C(C)(C)C)=C1Cl
InChIInChI=1S/C12H19ClO2/c1-5-6-7-8-10(13)9(11(14)15-8)12(2,3)4/h8H,5-7H2,1-4H3
InChIKeyNLEIDKXGANMWDX-UHFFFAOYSA-N
MW230.73 g/mol
LogP3.64
Rot. Bonds3

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

2-butyl-4-tert-butyl-3-chloro-2H-furan-5-one (PubChem CID 11345253) has the molecular formula C12H19ClO2 and a molecular weight of 230.73 g/mol. Its IUPAC name is 2-butyl-4-tert-butyl-3-chloro-2H-furan-5-one.

Molecular Properties

Compound Name2-butyl-4-tert-butyl-3-chloro-2H-furan-5-one
PubChem CID11345253
Molecular FormulaC12H19ClO2
Molecular Weight230.73 g/mol
Exact Mass230.11
IUPAC Name2-butyl-4-tert-butyl-3-chloro-2H-furan-5-one
SMILESCCCCC1OC(=O)C(C(C)(C)C)=C1Cl
InChIInChI=1S/C12H19ClO2/c1-5-6-7-8-10(13)9(11(14)15-8)12(2,3)4/h8H,5-7H2,1-4H3
InChIKeyNLEIDKXGANMWDX-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.73
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-chloro-4-methyl-2-pentyl-2H-furan-5-one
CID 68176246
4-tert-butyl-3-ethyl-2-propan-2-yl-2H-furan-5-one
CID 137489961
4-tert-butyl-2,3-di(propan-2-yl)-2H-furan-5-one
CID 140961699
4-butyl-3-chloro-2-pentyl-2H-furan-5-one
CID 11149239
(2S)-3-chloro-2-hexyl-4-methyl-2H-furan-5-one
CID 11183540
4-butyl-3-chloro-2-(2-methylpropyl)-2H-furan-5-one
CID 11183837
4-butyl-3-chloro-2-methyl-2H-furan-5-one
CID 11344473
2-butyl-3-chloro-4-propyl-2H-furan-5-one
CID 11356381
4-butyl-3-chloro-2-propyl-2H-furan-5-one
CID 11424483
2-butyl-3-chloro-4-pentyl-2H-furan-5-one
CID 11436495
5-(1-Chloro-2-methylprop-1-enyl)-3,3-dimethyloxolan-2-one
CID 13416547
5-(1-Chloro-2-methylprop-1-enyl)-3-ethyl-3-methyloxolan-2-one
CID 13416548

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-tert-butyl-3-chloro-2H-furan-5-one?
The IUPAC name of 2-butyl-4-tert-butyl-3-chloro-2H-furan-5-one (CID 11345253) is 2-butyl-4-tert-butyl-3-chloro-2H-furan-5-one.
What is the SMILES notation for 2-butyl-4-tert-butyl-3-chloro-2H-furan-5-one?
The canonical SMILES for 2-butyl-4-tert-butyl-3-chloro-2H-furan-5-one is CCCCC1OC(=O)C(C(C)(C)C)=C1Cl.
What is the InChIKey of 2-butyl-4-tert-butyl-3-chloro-2H-furan-5-one?
The InChIKey is NLEIDKXGANMWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClO2/c1-5-6-7-8-10(13)9(11(14)15-8)12(2,3)4/h8H,5-7H2,1-4H3.
What are the key properties of 2-butyl-4-tert-butyl-3-chloro-2H-furan-5-one?
2-butyl-4-tert-butyl-3-chloro-2H-furan-5-one has a molecular weight of 230.73 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-tert-butyl-3-chloro-2H-furan-5-one is sourced from PubChem (CID 11345253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).