pentacosyl icos-13-enoate

C45H88O2 — CID 166098592

IUPACpentacosyl icos-13-enoate
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H88O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-44-47-45(46)43-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h14,16H,3-13,15,17-44H2,1-2H3
InChIKeyQXNAIDJUPRKQLN-UHFFFAOYSA-N
MW661.20 g/mol
LogP16.34
Rot. Bonds41

About pentacosyl icos-13-enoate

pentacosyl icos-13-enoate (PubChem CID 166098592) has the molecular formula C45H88O2 and a molecular weight of 661.20 g/mol. Its IUPAC name is pentacosyl icos-13-enoate.

Molecular Properties

Compound Namepentacosyl icos-13-enoate
PubChem CID166098592
Molecular FormulaC45H88O2
Molecular Weight661.20 g/mol
Exact Mass660.68
IUPAC Namepentacosyl icos-13-enoate
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H88O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-44-47-45(46)43-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h14,16H,3-13,15,17-44H2,1-2H3
InChIKeyQXNAIDJUPRKQLN-UHFFFAOYSA-N
XLogP16.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds41
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.20
LogP ≤ 516.34
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
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
tridecyl (E)-octadec-10-enoate
CID 21291241

Frequently Asked Questions

What is the IUPAC name of pentacosyl icos-13-enoate?
The IUPAC name of pentacosyl icos-13-enoate (CID 166098592) is pentacosyl icos-13-enoate.
What is the SMILES notation for pentacosyl icos-13-enoate?
The canonical SMILES for pentacosyl icos-13-enoate is CCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of pentacosyl icos-13-enoate?
The InChIKey is QXNAIDJUPRKQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H88O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-44-47-45(46)43-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h14,16H,3-13,15,17-44H2,1-2H3.
What are the key properties of pentacosyl icos-13-enoate?
pentacosyl icos-13-enoate has a molecular weight of 661.20 g/mol, XLogP of 16.34, 41 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentacosyl icos-13-enoate is sourced from PubChem (CID 166098592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).