(6R)-6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran

C21H38O — CID 135024854

IUPAC(6R)-6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran
SMILESCCCCCCC/C=C/C1=C[C@@H](CCCCCCC)OCC1
InChIInChI=1S/C21H38O/c1-3-5-7-9-10-12-13-15-20-17-18-22-21(19-20)16-14-11-8-6-4-2/h13,15,19,21H,3-12,14,16-18H2,1-2H3/b15-13+/t21-/m1/s1
InChIKeySIEZEJVFKUQXGX-UACNQURRSA-N
MW306.53 g/mol
LogP6.98
Rot. Bonds13

About (6R)-6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran

(6R)-6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran (PubChem CID 135024854) has the molecular formula C21H38O and a molecular weight of 306.53 g/mol. Its IUPAC name is (6R)-6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name(6R)-6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran
PubChem CID135024854
Molecular FormulaC21H38O
Molecular Weight306.53 g/mol
Exact Mass306.29
IUPAC Name(6R)-6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran
SMILESCCCCCCC/C=C/C1=C[C@@H](CCCCCCC)OCC1
InChIInChI=1S/C21H38O/c1-3-5-7-9-10-12-13-15-20-17-18-22-21(19-20)16-14-11-8-6-4-2/h13,15,19,21H,3-12,14,16-18H2,1-2H3/b15-13+/t21-/m1/s1
InChIKeySIEZEJVFKUQXGX-UACNQURRSA-N
XLogP6.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.53
LogP ≤ 56.98
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 (6R)-6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran?
The IUPAC name of (6R)-6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran (CID 135024854) is (6R)-6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran.
What is the SMILES notation for (6R)-6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran?
The canonical SMILES for (6R)-6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran is CCCCCCC/C=C/C1=C[C@@H](CCCCCCC)OCC1.
What is the InChIKey of (6R)-6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran?
The InChIKey is SIEZEJVFKUQXGX-UACNQURRSA-N. The full InChI is InChI=1S/C21H38O/c1-3-5-7-9-10-12-13-15-20-17-18-22-21(19-20)16-14-11-8-6-4-2/h13,15,19,21H,3-12,14,16-18H2,1-2H3/b15-13+/t21-/m1/s1.
What are the key properties of (6R)-6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran?
(6R)-6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran has a molecular weight of 306.53 g/mol, XLogP of 6.98, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran is sourced from PubChem (CID 135024854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).