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

C32H60O4 — CID 54449363

IUPAC(2-octoxy-2-oxoethyl) docos-13-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(=O)OCCCCCCCC
InChIInChI=1S/C32H60O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-31(33)36-30-32(34)35-29-27-25-10-8-6-4-2/h14-15H,3-13,16-30H2,1-2H3
InChIKeyWTUZVNJMECYOOT-UHFFFAOYSA-N
MW508.83 g/mol
LogP10.03
Rot. Bonds28

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

(2-octoxy-2-oxoethyl) docos-13-enoate (PubChem CID 54449363) has the molecular formula C32H60O4 and a molecular weight of 508.83 g/mol. Its IUPAC name is (2-octoxy-2-oxoethyl) docos-13-enoate.

Molecular Properties

Compound Name(2-octoxy-2-oxoethyl) docos-13-enoate
PubChem CID54449363
Molecular FormulaC32H60O4
Molecular Weight508.83 g/mol
Exact Mass508.45
IUPAC Name(2-octoxy-2-oxoethyl) docos-13-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(=O)OCCCCCCCC
InChIInChI=1S/C32H60O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-31(33)36-30-32(34)35-29-27-25-10-8-6-4-2/h14-15H,3-13,16-30H2,1-2H3
InChIKeyWTUZVNJMECYOOT-UHFFFAOYSA-N
XLogP10.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.83
LogP ≤ 510.03
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-docos-13-enoxy-2-oxoethyl) docos-13-enoate
CID 54445813
docosyl tetracos-15-enoate
CID 166098116
pentadecyl (Z)-octadec-9-enoate
CID 54604301
hexadec-9-enyl tetradecanoate
CID 536970
[(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-octoxy-2-oxoethyl) docos-13-enoate?
The IUPAC name of (2-octoxy-2-oxoethyl) docos-13-enoate (CID 54449363) is (2-octoxy-2-oxoethyl) docos-13-enoate.
What is the SMILES notation for (2-octoxy-2-oxoethyl) docos-13-enoate?
The canonical SMILES for (2-octoxy-2-oxoethyl) docos-13-enoate is CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(=O)OCCCCCCCC.
What is the InChIKey of (2-octoxy-2-oxoethyl) docos-13-enoate?
The InChIKey is WTUZVNJMECYOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-31(33)36-30-32(34)35-29-27-25-10-8-6-4-2/h14-15H,3-13,16-30H2,1-2H3.
What are the key properties of (2-octoxy-2-oxoethyl) docos-13-enoate?
(2-octoxy-2-oxoethyl) docos-13-enoate has a molecular weight of 508.83 g/mol, XLogP of 10.03, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-octoxy-2-oxoethyl) docos-13-enoate is sourced from PubChem (CID 54449363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).