8,9-diheptylhexadec-8-ene

C30H60 — CID 634521

IUPAC8,9-diheptylhexadec-8-ene
SMILESCCCCCCCC(CCCCCCC)=C(CCCCCCC)CCCCCCC
InChIInChI=1S/C30H60/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2)30(27-23-19-15-11-7-3)28-24-20-16-12-8-4/h5-28H2,1-4H3
InChIKeyQCQLBJJVNQGNPB-UHFFFAOYSA-N
MW420.81 g/mol
LogP11.73
Rot. Bonds24

About 8,9-diheptylhexadec-8-ene

8,9-diheptylhexadec-8-ene (PubChem CID 634521) has the molecular formula C30H60 and a molecular weight of 420.81 g/mol. Its IUPAC name is 8,9-diheptylhexadec-8-ene.

Molecular Properties

Compound Name8,9-diheptylhexadec-8-ene
PubChem CID634521
Molecular FormulaC30H60
Molecular Weight420.81 g/mol
Exact Mass420.47
IUPAC Name8,9-diheptylhexadec-8-ene
SMILESCCCCCCCC(CCCCCCC)=C(CCCCCCC)CCCCCCC
InChIInChI=1S/C30H60/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2)30(27-23-19-15-11-7-3)28-24-20-16-12-8-4/h5-28H2,1-4H3
InChIKeyQCQLBJJVNQGNPB-UHFFFAOYSA-N
XLogP11.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.81
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 8,9-diheptylhexadec-8-ene?
The IUPAC name of 8,9-diheptylhexadec-8-ene (CID 634521) is 8,9-diheptylhexadec-8-ene.
What is the SMILES notation for 8,9-diheptylhexadec-8-ene?
The canonical SMILES for 8,9-diheptylhexadec-8-ene is CCCCCCCC(CCCCCCC)=C(CCCCCCC)CCCCCCC.
What is the InChIKey of 8,9-diheptylhexadec-8-ene?
The InChIKey is QCQLBJJVNQGNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2)30(27-23-19-15-11-7-3)28-24-20-16-12-8-4/h5-28H2,1-4H3.
What are the key properties of 8,9-diheptylhexadec-8-ene?
8,9-diheptylhexadec-8-ene has a molecular weight of 420.81 g/mol, XLogP of 11.73, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-diheptylhexadec-8-ene is sourced from PubChem (CID 634521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).