hexacosyl icos-13-enoate

C46H90O2 — CID 166097796

IUPAChexacosyl icos-13-enoate
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H90O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-45-48-46(47)44-42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h14,16H,3-13,15,17-45H2,1-2H3
InChIKeyCEYLKISKBIPBDU-UHFFFAOYSA-N
MW675.22 g/mol
LogP16.73
Rot. Bonds42

About hexacosyl icos-13-enoate

hexacosyl icos-13-enoate (PubChem CID 166097796) has the molecular formula C46H90O2 and a molecular weight of 675.22 g/mol. Its IUPAC name is hexacosyl icos-13-enoate.

Molecular Properties

Compound Namehexacosyl icos-13-enoate
PubChem CID166097796
Molecular FormulaC46H90O2
Molecular Weight675.22 g/mol
Exact Mass674.69
IUPAC Namehexacosyl icos-13-enoate
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H90O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-45-48-46(47)44-42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h14,16H,3-13,15,17-45H2,1-2H3
InChIKeyCEYLKISKBIPBDU-UHFFFAOYSA-N
XLogP16.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds42
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.22
LogP ≤ 516.73
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 hexacosyl icos-13-enoate?
The IUPAC name of hexacosyl icos-13-enoate (CID 166097796) is hexacosyl icos-13-enoate.
What is the SMILES notation for hexacosyl icos-13-enoate?
The canonical SMILES for hexacosyl icos-13-enoate is CCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of hexacosyl icos-13-enoate?
The InChIKey is CEYLKISKBIPBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H90O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-45-48-46(47)44-42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h14,16H,3-13,15,17-45H2,1-2H3.
What are the key properties of hexacosyl icos-13-enoate?
hexacosyl icos-13-enoate has a molecular weight of 675.22 g/mol, XLogP of 16.73, 42 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexacosyl icos-13-enoate is sourced from PubChem (CID 166097796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).