2-ethenyl-3-pentyl-2H-pyran

C12H18O — CID 70630974

IUPAC2-ethenyl-3-pentyl-2H-pyran
SMILESC=CC1OC=CC=C1CCCCC
InChIInChI=1S/C12H18O/c1-3-5-6-8-11-9-7-10-13-12(11)4-2/h4,7,9-10,12H,2-3,5-6,8H2,1H3
InChIKeyXFHAAPJGWPJVDO-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.59
Rot. Bonds5

About 2-ethenyl-3-pentyl-2H-pyran

2-ethenyl-3-pentyl-2H-pyran (PubChem CID 70630974) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 2-ethenyl-3-pentyl-2H-pyran.

Molecular Properties

Compound Name2-ethenyl-3-pentyl-2H-pyran
PubChem CID70630974
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name2-ethenyl-3-pentyl-2H-pyran
SMILESC=CC1OC=CC=C1CCCCC
InChIInChI=1S/C12H18O/c1-3-5-6-8-11-9-7-10-13-12(11)4-2/h4,7,9-10,12H,2-3,5-6,8H2,1H3
InChIKeyXFHAAPJGWPJVDO-UHFFFAOYSA-N
XLogP3.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-3-pentyl-2H-pyran?
The IUPAC name of 2-ethenyl-3-pentyl-2H-pyran (CID 70630974) is 2-ethenyl-3-pentyl-2H-pyran.
What is the SMILES notation for 2-ethenyl-3-pentyl-2H-pyran?
The canonical SMILES for 2-ethenyl-3-pentyl-2H-pyran is C=CC1OC=CC=C1CCCCC.
What is the InChIKey of 2-ethenyl-3-pentyl-2H-pyran?
The InChIKey is XFHAAPJGWPJVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-3-5-6-8-11-9-7-10-13-12(11)4-2/h4,7,9-10,12H,2-3,5-6,8H2,1H3.
What are the key properties of 2-ethenyl-3-pentyl-2H-pyran?
2-ethenyl-3-pentyl-2H-pyran has a molecular weight of 178.27 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-3-pentyl-2H-pyran is sourced from PubChem (CID 70630974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).