2-(4-chlorobutyl)-3-methylfuran

C9H13ClO — CID 14668668

IUPAC2-(4-chlorobutyl)-3-methylfuran
SMILESCc1ccoc1CCCCCl
InChIInChI=1S/C9H13ClO/c1-8-5-7-11-9(8)4-2-3-6-10/h5,7H,2-4,6H2,1H3
InChIKeyDEFWRIIPIOWPAR-UHFFFAOYSA-N
MW172.66 g/mol
LogP3.15
Rot. Bonds4

About 2-(4-chlorobutyl)-3-methylfuran

2-(4-chlorobutyl)-3-methylfuran (PubChem CID 14668668) has the molecular formula C9H13ClO and a molecular weight of 172.66 g/mol. Its IUPAC name is 2-(4-chlorobutyl)-3-methylfuran.

Molecular Properties

Compound Name2-(4-chlorobutyl)-3-methylfuran
PubChem CID14668668
Molecular FormulaC9H13ClO
Molecular Weight172.66 g/mol
Exact Mass172.07
IUPAC Name2-(4-chlorobutyl)-3-methylfuran
SMILESCc1ccoc1CCCCCl
InChIInChI=1S/C9H13ClO/c1-8-5-7-11-9(8)4-2-3-6-10/h5,7H,2-4,6H2,1H3
InChIKeyDEFWRIIPIOWPAR-UHFFFAOYSA-N
XLogP3.15
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.66
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutyl)-3-methylfuran?
The IUPAC name of 2-(4-chlorobutyl)-3-methylfuran (CID 14668668) is 2-(4-chlorobutyl)-3-methylfuran.
What is the SMILES notation for 2-(4-chlorobutyl)-3-methylfuran?
The canonical SMILES for 2-(4-chlorobutyl)-3-methylfuran is Cc1ccoc1CCCCCl.
What is the InChIKey of 2-(4-chlorobutyl)-3-methylfuran?
The InChIKey is DEFWRIIPIOWPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO/c1-8-5-7-11-9(8)4-2-3-6-10/h5,7H,2-4,6H2,1H3.
What are the key properties of 2-(4-chlorobutyl)-3-methylfuran?
2-(4-chlorobutyl)-3-methylfuran has a molecular weight of 172.66 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutyl)-3-methylfuran is sourced from PubChem (CID 14668668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).