ethyl 12-octadec-9-enoyloxyoctadecanoate

C38H72O4 — CID 91498205

IUPACethyl 12-octadec-9-enoyloxyoctadecanoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OCC
InChIInChI=1S/C38H72O4/c1-4-7-9-11-12-13-14-15-16-17-18-19-24-27-31-35-38(40)42-36(32-28-10-8-5-2)33-29-25-22-20-21-23-26-30-34-37(39)41-6-3/h15-16,36H,4-14,17-35H2,1-3H3
InChIKeyDBIQFRWQMAESEY-UHFFFAOYSA-N
MW592.99 g/mol
LogP12.37
Rot. Bonds33

About ethyl 12-octadec-9-enoyloxyoctadecanoate

ethyl 12-octadec-9-enoyloxyoctadecanoate (PubChem CID 91498205) has the molecular formula C38H72O4 and a molecular weight of 592.99 g/mol. Its IUPAC name is ethyl 12-octadec-9-enoyloxyoctadecanoate.

Molecular Properties

Compound Nameethyl 12-octadec-9-enoyloxyoctadecanoate
PubChem CID91498205
Molecular FormulaC38H72O4
Molecular Weight592.99 g/mol
Exact Mass592.54
IUPAC Nameethyl 12-octadec-9-enoyloxyoctadecanoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OCC
InChIInChI=1S/C38H72O4/c1-4-7-9-11-12-13-14-15-16-17-18-19-24-27-31-35-38(40)42-36(32-28-10-8-5-2)33-29-25-22-20-21-23-26-30-34-37(39)41-6-3/h15-16,36H,4-14,17-35H2,1-3H3
InChIKeyDBIQFRWQMAESEY-UHFFFAOYSA-N
XLogP12.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.99
LogP ≤ 512.37
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

icosan-9-yl (Z)-docos-13-enoate
CID 25125275
[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate
CID 101104447
1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
CID 157416257
ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate
CID 123151918
ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate
CID 171792492
[1-[2,2-dimethyl-3-[9-[(E)-octadec-9-enoyl]oxyheptadecanoyloxy]propoxy]-1-oxoheptadecan-9-yl] (E)-octadec-9-enoate
CID 101104544
6-[(Z)-tetracos-15-enoyl]oxypentadecanoic acid
CID 134768019
13-[(E)-hexadec-9-enoyl]oxyoctadecanoic acid
CID 171042638
8-[(Z)-docos-13-enoyl]oxyicosanoic acid
CID 134784254
(Z)-9-heptanoyloxyhexacos-15-enoic acid
CID 138304803
6-[(Z)-tetracos-15-enoyl]oxyheptadecanoic acid
CID 134754662
17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134759185

Frequently Asked Questions

What is the IUPAC name of ethyl 12-octadec-9-enoyloxyoctadecanoate?
The IUPAC name of ethyl 12-octadec-9-enoyloxyoctadecanoate (CID 91498205) is ethyl 12-octadec-9-enoyloxyoctadecanoate.
What is the SMILES notation for ethyl 12-octadec-9-enoyloxyoctadecanoate?
The canonical SMILES for ethyl 12-octadec-9-enoyloxyoctadecanoate is CCCCCCCCC=CCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OCC.
What is the InChIKey of ethyl 12-octadec-9-enoyloxyoctadecanoate?
The InChIKey is DBIQFRWQMAESEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72O4/c1-4-7-9-11-12-13-14-15-16-17-18-19-24-27-31-35-38(40)42-36(32-28-10-8-5-2)33-29-25-22-20-21-23-26-30-34-37(39)41-6-3/h15-16,36H,4-14,17-35H2,1-3H3.
What are the key properties of ethyl 12-octadec-9-enoyloxyoctadecanoate?
ethyl 12-octadec-9-enoyloxyoctadecanoate has a molecular weight of 592.99 g/mol, XLogP of 12.37, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-octadec-9-enoyloxyoctadecanoate is sourced from PubChem (CID 91498205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).