1-O-octyl 4-O-undecyl butanedioate

C23H44O4 — CID 91702141

IUPAC1-O-octyl 4-O-undecyl butanedioate
SMILESCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCC
InChIInChI=1S/C23H44O4/c1-3-5-7-9-11-12-13-15-17-21-27-23(25)19-18-22(24)26-20-16-14-10-8-6-4-2/h3-21H2,1-2H3
InChIKeyYYPJNSPVZWYRLJ-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.74
Rot. Bonds20

About 1-O-octyl 4-O-undecyl butanedioate

1-O-octyl 4-O-undecyl butanedioate (PubChem CID 91702141) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 1-O-octyl 4-O-undecyl butanedioate.

Molecular Properties

Compound Name1-O-octyl 4-O-undecyl butanedioate
PubChem CID91702141
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name1-O-octyl 4-O-undecyl butanedioate
SMILESCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCC
InChIInChI=1S/C23H44O4/c1-3-5-7-9-11-12-13-15-17-21-27-23(25)19-18-22(24)26-20-16-14-10-8-6-4-2/h3-21H2,1-2H3
InChIKeyYYPJNSPVZWYRLJ-UHFFFAOYSA-N
XLogP6.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
pentacosyl octadecanoate
CID 3085781
1-O-heptyl 10-O-hexadecyl decanedioate
CID 91729407
dioctyl tridecanedioate
CID 54130033
18-pentadecanoyloxyoctadecyl pentadecanoate
CID 170848245
dihexyl octanedioate
CID 524365
6-O-hexadecyl 1-O-octyl hexanedioate
CID 19751184
octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157

Frequently Asked Questions

What is the IUPAC name of 1-O-octyl 4-O-undecyl butanedioate?
The IUPAC name of 1-O-octyl 4-O-undecyl butanedioate (CID 91702141) is 1-O-octyl 4-O-undecyl butanedioate.
What is the SMILES notation for 1-O-octyl 4-O-undecyl butanedioate?
The canonical SMILES for 1-O-octyl 4-O-undecyl butanedioate is CCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCC.
What is the InChIKey of 1-O-octyl 4-O-undecyl butanedioate?
The InChIKey is YYPJNSPVZWYRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-3-5-7-9-11-12-13-15-17-21-27-23(25)19-18-22(24)26-20-16-14-10-8-6-4-2/h3-21H2,1-2H3.
What are the key properties of 1-O-octyl 4-O-undecyl butanedioate?
1-O-octyl 4-O-undecyl butanedioate has a molecular weight of 384.60 g/mol, XLogP of 6.74, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octyl 4-O-undecyl butanedioate is sourced from PubChem (CID 91702141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).