(2S)-3-chloro-2-hexyl-4-methyl-2H-furan-5-one

C11H17ClO2 — CID 11183540

IUPAC(2S)-3-chloro-2-hexyl-4-methyl-2H-furan-5-one
SMILESCCCCCC[C@@H]1OC(=O)C(C)=C1Cl
InChIInChI=1S/C11H17ClO2/c1-3-4-5-6-7-9-10(12)8(2)11(13)14-9/h9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyFXLFEHDIJROXSH-VIFPVBQESA-N
MW216.71 g/mol
LogP3.39
Rot. Bonds5

About (2S)-3-chloro-2-hexyl-4-methyl-2H-furan-5-one

(2S)-3-chloro-2-hexyl-4-methyl-2H-furan-5-one (PubChem CID 11183540) has the molecular formula C11H17ClO2 and a molecular weight of 216.71 g/mol. Its IUPAC name is (2S)-3-chloro-2-hexyl-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-3-chloro-2-hexyl-4-methyl-2H-furan-5-one
PubChem CID11183540
Molecular FormulaC11H17ClO2
Molecular Weight216.71 g/mol
Exact Mass216.09
IUPAC Name(2S)-3-chloro-2-hexyl-4-methyl-2H-furan-5-one
SMILESCCCCCC[C@@H]1OC(=O)C(C)=C1Cl
InChIInChI=1S/C11H17ClO2/c1-3-4-5-6-7-9-10(12)8(2)11(13)14-9/h9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyFXLFEHDIJROXSH-VIFPVBQESA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 53.39
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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-chloro-2-hexyl-4-methyl-2H-furan-5-one?
The IUPAC name of (2S)-3-chloro-2-hexyl-4-methyl-2H-furan-5-one (CID 11183540) is (2S)-3-chloro-2-hexyl-4-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-3-chloro-2-hexyl-4-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-3-chloro-2-hexyl-4-methyl-2H-furan-5-one is CCCCCC[C@@H]1OC(=O)C(C)=C1Cl.
What is the InChIKey of (2S)-3-chloro-2-hexyl-4-methyl-2H-furan-5-one?
The InChIKey is FXLFEHDIJROXSH-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17ClO2/c1-3-4-5-6-7-9-10(12)8(2)11(13)14-9/h9H,3-7H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-3-chloro-2-hexyl-4-methyl-2H-furan-5-one?
(2S)-3-chloro-2-hexyl-4-methyl-2H-furan-5-one has a molecular weight of 216.71 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-chloro-2-hexyl-4-methyl-2H-furan-5-one is sourced from PubChem (CID 11183540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).