13-decyl-14-dodecylhexacos-13-ene

C48H96 — CID 173432850

IUPAC13-decyl-14-dodecylhexacos-13-ene
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)=C(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C48H96/c1-5-9-13-17-21-25-28-32-36-40-44-47(43-39-35-31-24-20-16-12-8-4)48(45-41-37-33-29-26-22-18-14-10-6-2)46-42-38-34-30-27-23-19-15-11-7-3/h5-46H2,1-4H3
InChIKeyKKJNUICLHPRBNF-UHFFFAOYSA-N
MW673.30 g/mol
LogP18.75
Rot. Bonds42

About 13-decyl-14-dodecylhexacos-13-ene

13-decyl-14-dodecylhexacos-13-ene (PubChem CID 173432850) has the molecular formula C48H96 and a molecular weight of 673.30 g/mol. Its IUPAC name is 13-decyl-14-dodecylhexacos-13-ene.

Molecular Properties

Compound Name13-decyl-14-dodecylhexacos-13-ene
PubChem CID173432850
Molecular FormulaC48H96
Molecular Weight673.30 g/mol
Exact Mass672.75
IUPAC Name13-decyl-14-dodecylhexacos-13-ene
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)=C(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C48H96/c1-5-9-13-17-21-25-28-32-36-40-44-47(43-39-35-31-24-20-16-12-8-4)48(45-41-37-33-29-26-22-18-14-10-6-2)46-42-38-34-30-27-23-19-15-11-7-3/h5-46H2,1-4H3
InChIKeyKKJNUICLHPRBNF-UHFFFAOYSA-N
XLogP18.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds42
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.30
LogP ≤ 518.75
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 13-decyl-14-dodecylhexacos-13-ene?
The IUPAC name of 13-decyl-14-dodecylhexacos-13-ene (CID 173432850) is 13-decyl-14-dodecylhexacos-13-ene.
What is the SMILES notation for 13-decyl-14-dodecylhexacos-13-ene?
The canonical SMILES for 13-decyl-14-dodecylhexacos-13-ene is CCCCCCCCCCCCC(CCCCCCCCCC)=C(CCCCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of 13-decyl-14-dodecylhexacos-13-ene?
The InChIKey is KKJNUICLHPRBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H96/c1-5-9-13-17-21-25-28-32-36-40-44-47(43-39-35-31-24-20-16-12-8-4)48(45-41-37-33-29-26-22-18-14-10-6-2)46-42-38-34-30-27-23-19-15-11-7-3/h5-46H2,1-4H3.
What are the key properties of 13-decyl-14-dodecylhexacos-13-ene?
13-decyl-14-dodecylhexacos-13-ene has a molecular weight of 673.30 g/mol, XLogP of 18.75, 42 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-decyl-14-dodecylhexacos-13-ene is sourced from PubChem (CID 173432850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).