1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate

C42H80O5 — CID 166055312

IUPAC1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate
SMILESCCCCCCCC(CCCCCC)COC(=O)CCCCCC(=O)CCCCCC(=O)OCC(CCCCCC)CCCCCC
InChIInChI=1S/C42H80O5/c1-5-9-13-17-23-31-39(30-22-16-12-8-4)37-47-42(45)35-27-19-25-33-40(43)32-24-18-26-34-41(44)46-36-38(28-20-14-10-6-2)29-21-15-11-7-3/h38-39H,5-37H2,1-4H3
InChIKeyIKOVBFRZCXIGJC-UHFFFAOYSA-N
MW665.10 g/mol
LogP13.05
Rot. Bonds37

About 1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate

1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate (PubChem CID 166055312) has the molecular formula C42H80O5 and a molecular weight of 665.10 g/mol. Its IUPAC name is 1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate.

Molecular Properties

Compound Name1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate
PubChem CID166055312
Molecular FormulaC42H80O5
Molecular Weight665.10 g/mol
Exact Mass664.60
IUPAC Name1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate
SMILESCCCCCCCC(CCCCCC)COC(=O)CCCCCC(=O)CCCCCC(=O)OCC(CCCCCC)CCCCCC
InChIInChI=1S/C42H80O5/c1-5-9-13-17-23-31-39(30-22-16-12-8-4)37-47-42(45)35-27-19-25-33-40(43)32-24-18-26-34-41(44)46-36-38(28-20-14-10-6-2)29-21-15-11-7-3/h38-39H,5-37H2,1-4H3
InChIKeyIKOVBFRZCXIGJC-UHFFFAOYSA-N
XLogP13.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.10
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hexyldecyl 10-oxopentadecanoate
CID 166099215
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
2-butyloctyl 8-bromooctanoate
CID 129071902
2-butyloctyl 22-butyl-10-methyl-19-oxooctacosanoate
CID 177026661
2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
CID 167600625
2-hexyldecyl 8-aminooctadecanoate
CID 169107507
hexadecanoic acid;2-hexyldecyl dodecanoate
CID 159959030
8-(2-hexyloctoxy)-8-oxooctanoic acid
CID 177325930

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate?
The IUPAC name of 1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate (CID 166055312) is 1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate.
What is the SMILES notation for 1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate?
The canonical SMILES for 1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate is CCCCCCCC(CCCCCC)COC(=O)CCCCCC(=O)CCCCCC(=O)OCC(CCCCCC)CCCCCC.
What is the InChIKey of 1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate?
The InChIKey is IKOVBFRZCXIGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80O5/c1-5-9-13-17-23-31-39(30-22-16-12-8-4)37-47-42(45)35-27-19-25-33-40(43)32-24-18-26-34-41(44)46-36-38(28-20-14-10-6-2)29-21-15-11-7-3/h38-39H,5-37H2,1-4H3.
What are the key properties of 1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate?
1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate has a molecular weight of 665.10 g/mol, XLogP of 13.05, 37 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate is sourced from PubChem (CID 166055312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).