tetratriacontyl icos-13-enoate

C54H106O2 — CID 166098019

IUPACtetratriacontyl icos-13-enoate
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H106O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-56-54(55)52-50-48-46-44-42-40-38-36-20-18-16-14-12-10-8-6-4-2/h14,16H,3-13,15,17-53H2,1-2H3
InChIKeyXCDNFNBRADFNKI-UHFFFAOYSA-N
MW787.44 g/mol
LogP19.85
Rot. Bonds50

About tetratriacontyl icos-13-enoate

tetratriacontyl icos-13-enoate (PubChem CID 166098019) has the molecular formula C54H106O2 and a molecular weight of 787.44 g/mol. Its IUPAC name is tetratriacontyl icos-13-enoate.

Molecular Properties

Compound Nametetratriacontyl icos-13-enoate
PubChem CID166098019
Molecular FormulaC54H106O2
Molecular Weight787.44 g/mol
Exact Mass786.82
IUPAC Nametetratriacontyl icos-13-enoate
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H106O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-56-54(55)52-50-48-46-44-42-40-38-36-20-18-16-14-12-10-8-6-4-2/h14,16H,3-13,15,17-53H2,1-2H3
InChIKeyXCDNFNBRADFNKI-UHFFFAOYSA-N
XLogP19.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds50
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.44
LogP ≤ 519.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tetracosyl (Z)-icos-11-enoate
CID 72710761
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
CID 5364639
4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate
CID 87250658
nonadecyl docos-13-enoate
CID 166097895

Frequently Asked Questions

What is the IUPAC name of tetratriacontyl icos-13-enoate?
The IUPAC name of tetratriacontyl icos-13-enoate (CID 166098019) is tetratriacontyl icos-13-enoate.
What is the SMILES notation for tetratriacontyl icos-13-enoate?
The canonical SMILES for tetratriacontyl icos-13-enoate is CCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of tetratriacontyl icos-13-enoate?
The InChIKey is XCDNFNBRADFNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H106O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-56-54(55)52-50-48-46-44-42-40-38-36-20-18-16-14-12-10-8-6-4-2/h14,16H,3-13,15,17-53H2,1-2H3.
What are the key properties of tetratriacontyl icos-13-enoate?
tetratriacontyl icos-13-enoate has a molecular weight of 787.44 g/mol, XLogP of 19.85, 50 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetratriacontyl icos-13-enoate is sourced from PubChem (CID 166098019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).