2-(6-methylheptyl)furan

C12H20O — CID 86091623

IUPAC2-(6-methylheptyl)furan
SMILESCC(C)CCCCCc1ccco1
InChIInChI=1S/C12H20O/c1-11(2)7-4-3-5-8-12-9-6-10-13-12/h6,9-11H,3-5,7-8H2,1-2H3
InChIKeyUFRGZBAEVLDOKG-UHFFFAOYSA-N
MW180.29 g/mol
LogP4.04
Rot. Bonds6

About 2-(6-methylheptyl)furan

2-(6-methylheptyl)furan (PubChem CID 86091623) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2-(6-methylheptyl)furan.

Molecular Properties

Compound Name2-(6-methylheptyl)furan
PubChem CID86091623
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2-(6-methylheptyl)furan
SMILESCC(C)CCCCCc1ccco1
InChIInChI=1S/C12H20O/c1-11(2)7-4-3-5-8-12-9-6-10-13-12/h6,9-11H,3-5,7-8H2,1-2H3
InChIKeyUFRGZBAEVLDOKG-UHFFFAOYSA-N
XLogP4.04
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methylheptyl)furan?
The IUPAC name of 2-(6-methylheptyl)furan (CID 86091623) is 2-(6-methylheptyl)furan.
What is the SMILES notation for 2-(6-methylheptyl)furan?
The canonical SMILES for 2-(6-methylheptyl)furan is CC(C)CCCCCc1ccco1.
What is the InChIKey of 2-(6-methylheptyl)furan?
The InChIKey is UFRGZBAEVLDOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-11(2)7-4-3-5-8-12-9-6-10-13-12/h6,9-11H,3-5,7-8H2,1-2H3.
What are the key properties of 2-(6-methylheptyl)furan?
2-(6-methylheptyl)furan has a molecular weight of 180.29 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylheptyl)furan is sourced from PubChem (CID 86091623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).