13,14-didodecylhexacos-13-ene

C50H100 — CID 87776035

IUPAC13,14-didodecylhexacos-13-ene
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)=C(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C50H100/c1-5-9-13-17-21-25-29-33-37-41-45-49(46-42-38-34-30-26-22-18-14-10-6-2)50(47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4/h5-48H2,1-4H3
InChIKeyAIXJYDXFJUQVAB-UHFFFAOYSA-N
MW701.35 g/mol
LogP19.53
Rot. Bonds44

About 13,14-didodecylhexacos-13-ene

13,14-didodecylhexacos-13-ene (PubChem CID 87776035) has the molecular formula C50H100 and a molecular weight of 701.35 g/mol. Its IUPAC name is 13,14-didodecylhexacos-13-ene.

Molecular Properties

Compound Name13,14-didodecylhexacos-13-ene
PubChem CID87776035
Molecular FormulaC50H100
Molecular Weight701.35 g/mol
Exact Mass700.78
IUPAC Name13,14-didodecylhexacos-13-ene
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)=C(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C50H100/c1-5-9-13-17-21-25-29-33-37-41-45-49(46-42-38-34-30-26-22-18-14-10-6-2)50(47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4/h5-48H2,1-4H3
InChIKeyAIXJYDXFJUQVAB-UHFFFAOYSA-N
XLogP19.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds44
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.35
LogP ≤ 519.53
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 13,14-didodecylhexacos-13-ene?
The IUPAC name of 13,14-didodecylhexacos-13-ene (CID 87776035) is 13,14-didodecylhexacos-13-ene.
What is the SMILES notation for 13,14-didodecylhexacos-13-ene?
The canonical SMILES for 13,14-didodecylhexacos-13-ene is CCCCCCCCCCCCC(CCCCCCCCCCCC)=C(CCCCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of 13,14-didodecylhexacos-13-ene?
The InChIKey is AIXJYDXFJUQVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H100/c1-5-9-13-17-21-25-29-33-37-41-45-49(46-42-38-34-30-26-22-18-14-10-6-2)50(47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4/h5-48H2,1-4H3.
What are the key properties of 13,14-didodecylhexacos-13-ene?
13,14-didodecylhexacos-13-ene has a molecular weight of 701.35 g/mol, XLogP of 19.53, 44 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14-didodecylhexacos-13-ene is sourced from PubChem (CID 87776035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).