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

C21H38O — CID 135024541

IUPAC6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran
SMILESCCCCCCC/C=C/C1=CC(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+
InChIKeySIEZEJVFKUQXGX-FYWRMAATSA-N
MW306.53 g/mol
LogP6.98
Rot. Bonds13

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

6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran (PubChem CID 135024541) has the molecular formula C21H38O and a molecular weight of 306.53 g/mol. Its IUPAC name is 6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran
PubChem CID135024541
Molecular FormulaC21H38O
Molecular Weight306.53 g/mol
Exact Mass306.29
IUPAC Name6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran
SMILESCCCCCCC/C=C/C1=CC(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+
InChIKeySIEZEJVFKUQXGX-FYWRMAATSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-11S,12S-Epoxy-6Z,9Z-heneicosadiene
CID 10494907
2H-Pyran, 2-butyl-3,6-dihydro-4,6-dimethyl-
CID 91148
2-Butyl-4-methyl-3,6-dihydro-2h-pyran
CID 12503535
1-(1-Ethoxy-vinyl)-cyclohexene
CID 14296312
2-Hexyl-4-methyl-3-prop-2-enyl-2,5-dihydrofuran
CID 10943714
1-(1-Butoxyethenyl)cyclohexene
CID 11019469
2-Hexyl-3-prop-2-enyl-2,5-dihydrofuran
CID 11030687
1-[(1E)-1-ethoxybuta-1,3-dienyl]cyclohexene
CID 11229119
3-butyl-4-[(3E)-3-ethylidenehept-1-en-2-yl]-2-methyl-2,5-dihydrofuran
CID 11832235
(2S,6R)-2,6-diheptyl-3,6-dihydro-2H-pyran
CID 101463857
(2R,6R)-2-(2-methylprop-1-enyl)-6-pentyloxane
CID 101500817
2-heptyl-3,4-dimethyl-2H-pyran
CID 67283434

Frequently Asked Questions

What is the IUPAC name of 6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran?
The IUPAC name of 6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran (CID 135024541) is 6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran.
What is the SMILES notation for 6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran?
The canonical SMILES for 6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran is CCCCCCC/C=C/C1=CC(CCCCCCC)OCC1.
What is the InChIKey of 6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran?
The InChIKey is SIEZEJVFKUQXGX-FYWRMAATSA-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+.
What are the key properties of 6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran?
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 6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran is sourced from PubChem (CID 135024541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).