(2-docos-13-enoxy-2-oxoethyl) docos-13-enoate

C46H86O4 — CID 54445813

IUPAC(2-docos-13-enoxy-2-oxoethyl) docos-13-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCCOC(=O)COC(=O)CCCCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C46H86O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-49-46(48)44-50-45(47)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-44H2,1-2H3
InChIKeyWRKSRTJBWVGRFI-UHFFFAOYSA-N
MW703.19 g/mol
LogP15.27
Rot. Bonds41

About (2-docos-13-enoxy-2-oxoethyl) docos-13-enoate

(2-docos-13-enoxy-2-oxoethyl) docos-13-enoate (PubChem CID 54445813) has the molecular formula C46H86O4 and a molecular weight of 703.19 g/mol. Its IUPAC name is (2-docos-13-enoxy-2-oxoethyl) docos-13-enoate.

Molecular Properties

Compound Name(2-docos-13-enoxy-2-oxoethyl) docos-13-enoate
PubChem CID54445813
Molecular FormulaC46H86O4
Molecular Weight703.19 g/mol
Exact Mass702.65
IUPAC Name(2-docos-13-enoxy-2-oxoethyl) docos-13-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCCOC(=O)COC(=O)CCCCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C46H86O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-49-46(48)44-50-45(47)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-44H2,1-2H3
InChIKeyWRKSRTJBWVGRFI-UHFFFAOYSA-N
XLogP15.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.19
LogP ≤ 515.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2-octoxy-2-oxoethyl) docos-13-enoate
CID 54449363
hexacosyl icos-13-enoate
CID 166097796
octyl (E)-octadec-9-enoate
CID 6044893
pentatriacontyl icos-13-enoate
CID 166097693
[(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

Frequently Asked Questions

What is the IUPAC name of (2-docos-13-enoxy-2-oxoethyl) docos-13-enoate?
The IUPAC name of (2-docos-13-enoxy-2-oxoethyl) docos-13-enoate (CID 54445813) is (2-docos-13-enoxy-2-oxoethyl) docos-13-enoate.
What is the SMILES notation for (2-docos-13-enoxy-2-oxoethyl) docos-13-enoate?
The canonical SMILES for (2-docos-13-enoxy-2-oxoethyl) docos-13-enoate is CCCCCCCCC=CCCCCCCCCCCCCOC(=O)COC(=O)CCCCCCCCCCCC=CCCCCCCCC.
What is the InChIKey of (2-docos-13-enoxy-2-oxoethyl) docos-13-enoate?
The InChIKey is WRKSRTJBWVGRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H86O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-49-46(48)44-50-45(47)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-44H2,1-2H3.
What are the key properties of (2-docos-13-enoxy-2-oxoethyl) docos-13-enoate?
(2-docos-13-enoxy-2-oxoethyl) docos-13-enoate has a molecular weight of 703.19 g/mol, XLogP of 15.27, 41 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-docos-13-enoxy-2-oxoethyl) docos-13-enoate is sourced from PubChem (CID 54445813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).