docosyl tetracos-15-enoate

C46H90O2 — CID 166098116

IUPACdocosyl tetracos-15-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H90O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46(47)48-45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-45H2,1-2H3
InChIKeyXQZJZOHJCZZTAW-UHFFFAOYSA-N
MW675.22 g/mol
LogP16.73
Rot. Bonds42

About docosyl tetracos-15-enoate

docosyl tetracos-15-enoate (PubChem CID 166098116) has the molecular formula C46H90O2 and a molecular weight of 675.22 g/mol. Its IUPAC name is docosyl tetracos-15-enoate.

Molecular Properties

Compound Namedocosyl tetracos-15-enoate
PubChem CID166098116
Molecular FormulaC46H90O2
Molecular Weight675.22 g/mol
Exact Mass674.69
IUPAC Namedocosyl tetracos-15-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H90O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46(47)48-45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-45H2,1-2H3
InChIKeyXQZJZOHJCZZTAW-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 docosyl tetracos-15-enoate?
The IUPAC name of docosyl tetracos-15-enoate (CID 166098116) is docosyl tetracos-15-enoate.
What is the SMILES notation for docosyl tetracos-15-enoate?
The canonical SMILES for docosyl tetracos-15-enoate is CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of docosyl tetracos-15-enoate?
The InChIKey is XQZJZOHJCZZTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H90O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46(47)48-45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-45H2,1-2H3.
What are the key properties of docosyl tetracos-15-enoate?
docosyl tetracos-15-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 docosyl tetracos-15-enoate is sourced from PubChem (CID 166098116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).