4-hexyl-2H-pyran

C11H18O — CID 19797283

IUPAC4-hexyl-2H-pyran
SMILESCCCCCCC1=CCOC=C1
InChIInChI=1S/C11H18O/c1-2-3-4-5-6-11-7-9-12-10-8-11/h7-9H,2-6,10H2,1H3
InChIKeyQQBXGPWTEDPJJD-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.43
Rot. Bonds5

About 4-hexyl-2H-pyran

4-hexyl-2H-pyran (PubChem CID 19797283) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 4-hexyl-2H-pyran.

Molecular Properties

Compound Name4-hexyl-2H-pyran
PubChem CID19797283
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name4-hexyl-2H-pyran
SMILESCCCCCCC1=CCOC=C1
InChIInChI=1S/C11H18O/c1-2-3-4-5-6-11-7-9-12-10-8-11/h7-9H,2-6,10H2,1H3
InChIKeyQQBXGPWTEDPJJD-UHFFFAOYSA-N
XLogP3.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.43
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 4-hexyl-2H-pyran?
The IUPAC name of 4-hexyl-2H-pyran (CID 19797283) is 4-hexyl-2H-pyran.
What is the SMILES notation for 4-hexyl-2H-pyran?
The canonical SMILES for 4-hexyl-2H-pyran is CCCCCCC1=CCOC=C1.
What is the InChIKey of 4-hexyl-2H-pyran?
The InChIKey is QQBXGPWTEDPJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-2-3-4-5-6-11-7-9-12-10-8-11/h7-9H,2-6,10H2,1H3.
What are the key properties of 4-hexyl-2H-pyran?
4-hexyl-2H-pyran has a molecular weight of 166.26 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-2H-pyran is sourced from PubChem (CID 19797283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).