2-heptyl-3,6-dihydro-2H-pyran

C12H22O — CID 11805388

IUPAC2-heptyl-3,6-dihydro-2H-pyran
SMILESCCCCCCCC1CC=CCO1
InChIInChI=1S/C12H22O/c1-2-3-4-5-6-9-12-10-7-8-11-13-12/h7-8,12H,2-6,9-11H2,1H3
InChIKeyRLBZRFYMSFZBRA-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.69
Rot. Bonds6

About 2-heptyl-3,6-dihydro-2H-pyran

2-heptyl-3,6-dihydro-2H-pyran (PubChem CID 11805388) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 2-heptyl-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name2-heptyl-3,6-dihydro-2H-pyran
PubChem CID11805388
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name2-heptyl-3,6-dihydro-2H-pyran
SMILESCCCCCCCC1CC=CCO1
InChIInChI=1S/C12H22O/c1-2-3-4-5-6-9-12-10-7-8-11-13-12/h7-8,12H,2-6,9-11H2,1H3
InChIKeyRLBZRFYMSFZBRA-UHFFFAOYSA-N
XLogP3.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.69
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-heptyl-3,6-dihydro-2H-pyran?
The IUPAC name of 2-heptyl-3,6-dihydro-2H-pyran (CID 11805388) is 2-heptyl-3,6-dihydro-2H-pyran.
What is the SMILES notation for 2-heptyl-3,6-dihydro-2H-pyran?
The canonical SMILES for 2-heptyl-3,6-dihydro-2H-pyran is CCCCCCCC1CC=CCO1.
What is the InChIKey of 2-heptyl-3,6-dihydro-2H-pyran?
The InChIKey is RLBZRFYMSFZBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-2-3-4-5-6-9-12-10-7-8-11-13-12/h7-8,12H,2-6,9-11H2,1H3.
What are the key properties of 2-heptyl-3,6-dihydro-2H-pyran?
2-heptyl-3,6-dihydro-2H-pyran has a molecular weight of 182.31 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-3,6-dihydro-2H-pyran is sourced from PubChem (CID 11805388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).