2-octyldodecyl 18-hydroxyoctadecanoate

C38H76O3 — CID 87278685

IUPAC2-octyldodecyl 18-hydroxyoctadecanoate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCO
InChIInChI=1S/C38H76O3/c1-3-5-7-9-11-21-25-29-33-37(32-28-24-10-8-6-4-2)36-41-38(40)34-30-26-22-19-17-15-13-12-14-16-18-20-23-27-31-35-39/h37,39H,3-36H2,1-2H3
InChIKeyBIGQRLOQFQBCGD-UHFFFAOYSA-N
MW581.02 g/mol
LogP12.66
Rot. Bonds35

About 2-octyldodecyl 18-hydroxyoctadecanoate

2-octyldodecyl 18-hydroxyoctadecanoate (PubChem CID 87278685) has the molecular formula C38H76O3 and a molecular weight of 581.02 g/mol. Its IUPAC name is 2-octyldodecyl 18-hydroxyoctadecanoate.

Molecular Properties

Compound Name2-octyldodecyl 18-hydroxyoctadecanoate
PubChem CID87278685
Molecular FormulaC38H76O3
Molecular Weight581.02 g/mol
Exact Mass580.58
IUPAC Name2-octyldodecyl 18-hydroxyoctadecanoate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCO
InChIInChI=1S/C38H76O3/c1-3-5-7-9-11-21-25-29-33-37(32-28-24-10-8-6-4-2)36-41-38(40)34-30-26-22-19-17-15-13-12-14-16-18-20-23-27-31-35-39/h37,39H,3-36H2,1-2H3
InChIKeyBIGQRLOQFQBCGD-UHFFFAOYSA-N
XLogP12.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.02
LogP ≤ 512.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-octyldodecyl 18-hydroxyoctadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
2-hexyldecyl 8-aminooctadecanoate
CID 169107507
1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate
CID 166055312
2-hexyldecyl 10-oxopentadecanoate
CID 166099215
ethyl 5-[[5-(2-hexyldecoxy)-5-oxopentyl]-(4-hydroxybutyl)amino]pentanoate
CID 177063054

Frequently Asked Questions

What is the IUPAC name of 2-octyldodecyl 18-hydroxyoctadecanoate?
The IUPAC name of 2-octyldodecyl 18-hydroxyoctadecanoate (CID 87278685) is 2-octyldodecyl 18-hydroxyoctadecanoate.
What is the SMILES notation for 2-octyldodecyl 18-hydroxyoctadecanoate?
The canonical SMILES for 2-octyldodecyl 18-hydroxyoctadecanoate is CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCO.
What is the InChIKey of 2-octyldodecyl 18-hydroxyoctadecanoate?
The InChIKey is BIGQRLOQFQBCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76O3/c1-3-5-7-9-11-21-25-29-33-37(32-28-24-10-8-6-4-2)36-41-38(40)34-30-26-22-19-17-15-13-12-14-16-18-20-23-27-31-35-39/h37,39H,3-36H2,1-2H3.
What are the key properties of 2-octyldodecyl 18-hydroxyoctadecanoate?
2-octyldodecyl 18-hydroxyoctadecanoate has a molecular weight of 581.02 g/mol, XLogP of 12.66, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldodecyl 18-hydroxyoctadecanoate is sourced from PubChem (CID 87278685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).