2-butyloctyl 22-butyl-10-methyl-19-oxooctacosanoate

C45H88O3 — CID 177026661

IUPAC2-butyloctyl 22-butyl-10-methyl-19-oxooctacosanoate
SMILESCCCCCCC(CCCC)CCC(=O)CCCCCCCCC(C)CCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C45H88O3/c1-6-10-14-26-34-42(32-12-8-3)38-39-44(46)36-28-22-18-16-20-24-30-41(5)31-25-21-17-19-23-29-37-45(47)48-40-43(33-13-9-4)35-27-15-11-7-2/h41-43H,6-40H2,1-5H3
InChIKeyHSNBKPNJPDVJCG-UHFFFAOYSA-N
MW677.20 g/mol
LogP15.31
Rot. Bonds39

About 2-butyloctyl 22-butyl-10-methyl-19-oxooctacosanoate

2-butyloctyl 22-butyl-10-methyl-19-oxooctacosanoate (PubChem CID 177026661) has the molecular formula C45H88O3 and a molecular weight of 677.20 g/mol. Its IUPAC name is 2-butyloctyl 22-butyl-10-methyl-19-oxooctacosanoate.

Molecular Properties

Compound Name2-butyloctyl 22-butyl-10-methyl-19-oxooctacosanoate
PubChem CID177026661
Molecular FormulaC45H88O3
Molecular Weight677.20 g/mol
Exact Mass676.67
IUPAC Name2-butyloctyl 22-butyl-10-methyl-19-oxooctacosanoate
SMILESCCCCCCC(CCCC)CCC(=O)CCCCCCCCC(C)CCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C45H88O3/c1-6-10-14-26-34-42(32-12-8-3)38-39-44(46)36-28-22-18-16-20-24-30-41(5)31-25-21-17-19-23-29-37-45(47)48-40-43(33-13-9-4)35-27-15-11-7-2/h41-43H,6-40H2,1-5H3
InChIKeyHSNBKPNJPDVJCG-UHFFFAOYSA-N
XLogP15.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.20
LogP ≤ 515.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate
CID 166055312
2-hexyldecyl 10-oxopentadecanoate
CID 166099215
2-butyloctyl 8-bromooctanoate
CID 129071902
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
CID 167600625
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-hexyldecyl 8-aminooctadecanoate
CID 169107507
2-butyloctyl 8-chloro-8-oxooctanoate
CID 169107753

Frequently Asked Questions

What is the IUPAC name of 2-butyloctyl 22-butyl-10-methyl-19-oxooctacosanoate?
The IUPAC name of 2-butyloctyl 22-butyl-10-methyl-19-oxooctacosanoate (CID 177026661) is 2-butyloctyl 22-butyl-10-methyl-19-oxooctacosanoate.
What is the SMILES notation for 2-butyloctyl 22-butyl-10-methyl-19-oxooctacosanoate?
The canonical SMILES for 2-butyloctyl 22-butyl-10-methyl-19-oxooctacosanoate is CCCCCCC(CCCC)CCC(=O)CCCCCCCCC(C)CCCCCCCCC(=O)OCC(CCCC)CCCCCC.
What is the InChIKey of 2-butyloctyl 22-butyl-10-methyl-19-oxooctacosanoate?
The InChIKey is HSNBKPNJPDVJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H88O3/c1-6-10-14-26-34-42(32-12-8-3)38-39-44(46)36-28-22-18-16-20-24-30-41(5)31-25-21-17-19-23-29-37-45(47)48-40-43(33-13-9-4)35-27-15-11-7-2/h41-43H,6-40H2,1-5H3.
What are the key properties of 2-butyloctyl 22-butyl-10-methyl-19-oxooctacosanoate?
2-butyloctyl 22-butyl-10-methyl-19-oxooctacosanoate has a molecular weight of 677.20 g/mol, XLogP of 15.31, 39 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloctyl 22-butyl-10-methyl-19-oxooctacosanoate is sourced from PubChem (CID 177026661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).