ethyl 20-oxoicosanoate;methanol

C23H46O4 — CID 177225570

IUPACethyl 20-oxoicosanoate;methanol
SMILESCCOC(=O)CCCCCCCCCCCCCCCCCCC=O.CO
InChIInChI=1S/C22H42O3.CH4O/c1-2-25-22(24)20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23;1-2/h21H,2-20H2,1H3;2H,1H3
InChIKeyLQXCALBFTBRDBE-UHFFFAOYSA-N
MW386.62 g/mol
LogP6.38
Rot. Bonds20

About ethyl 20-oxoicosanoate;methanol

ethyl 20-oxoicosanoate;methanol (PubChem CID 177225570) has the molecular formula C23H46O4 and a molecular weight of 386.62 g/mol. Its IUPAC name is ethyl 20-oxoicosanoate;methanol.

Molecular Properties

Compound Nameethyl 20-oxoicosanoate;methanol
PubChem CID177225570
Molecular FormulaC23H46O4
Molecular Weight386.62 g/mol
Exact Mass386.34
IUPAC Nameethyl 20-oxoicosanoate;methanol
SMILESCCOC(=O)CCCCCCCCCCCCCCCCCCC=O.CO
InChIInChI=1S/C22H42O3.CH4O/c1-2-25-22(24)20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23;1-2/h21H,2-20H2,1H3;2H,1H3
InChIKeyLQXCALBFTBRDBE-UHFFFAOYSA-N
XLogP6.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

diethyl icosanedioate
CID 5058538
ethyl butanoate;hexanal
CID 88606790
diethyl hexanedioate
CID 160747628
ethyl decanoate;methanol
CID 161391102
ethyl (E)-11-iodoundec-10-enoate
CID 100951018
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl hept-6-enoate
CID 560341
CID 175771564
CID 175771564
methyl 13-oxotridecanoate
CID 10331995
amino 12-oxododecanoate
CID 57157171

Frequently Asked Questions

What is the IUPAC name of ethyl 20-oxoicosanoate;methanol?
The IUPAC name of ethyl 20-oxoicosanoate;methanol (CID 177225570) is ethyl 20-oxoicosanoate;methanol.
What is the SMILES notation for ethyl 20-oxoicosanoate;methanol?
The canonical SMILES for ethyl 20-oxoicosanoate;methanol is CCOC(=O)CCCCCCCCCCCCCCCCCCC=O.CO.
What is the InChIKey of ethyl 20-oxoicosanoate;methanol?
The InChIKey is LQXCALBFTBRDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O3.CH4O/c1-2-25-22(24)20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23;1-2/h21H,2-20H2,1H3;2H,1H3.
What are the key properties of ethyl 20-oxoicosanoate;methanol?
ethyl 20-oxoicosanoate;methanol has a molecular weight of 386.62 g/mol, XLogP of 6.38, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 20-oxoicosanoate;methanol is sourced from PubChem (CID 177225570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).