2-tetradecyloctadecyl hexadecanoate

C48H96O2 — CID 3023956

IUPAC2-tetradecyloctadecyl hexadecanoate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C48H96O2/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47(43-40-37-34-31-28-24-21-18-15-12-9-6-3)46-50-48(49)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h47H,4-46H2,1-3H3
InChIKeyIGYMBVVZPQHQLQ-UHFFFAOYSA-N
MW705.29 g/mol
LogP17.59
Rot. Bonds44

About 2-tetradecyloctadecyl hexadecanoate

2-tetradecyloctadecyl hexadecanoate (PubChem CID 3023956) has the molecular formula C48H96O2 and a molecular weight of 705.29 g/mol. Its IUPAC name is 2-tetradecyloctadecyl hexadecanoate.

Molecular Properties

Compound Name2-tetradecyloctadecyl hexadecanoate
PubChem CID3023956
Molecular FormulaC48H96O2
Molecular Weight705.29 g/mol
Exact Mass704.74
IUPAC Name2-tetradecyloctadecyl hexadecanoate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C48H96O2/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47(43-40-37-34-31-28-24-21-18-15-12-9-6-3)46-50-48(49)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h47H,4-46H2,1-3H3
InChIKeyIGYMBVVZPQHQLQ-UHFFFAOYSA-N
XLogP17.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds44
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.29
LogP ≤ 517.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-tetradecyloctadecyl hexadecanoate 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-octyldodecyl docosanoate
CID 22623513
2-hexyldecyl 8-aminooctadecanoate
CID 169107507
1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate
CID 166055312
2-hexyldecyl 10-oxopentadecanoate
CID 166099215
hexadecanoic acid;2-hexyldecyl dodecanoate
CID 159959030
8-(2-hexyloctoxy)-8-oxooctanoic acid
CID 177325930
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-octyldodecyl 18-hydroxyoctadecanoate
CID 87278685
2-heptylundecyl 12-hydroxyoctadecanoate
CID 71587273

Frequently Asked Questions

What is the IUPAC name of 2-tetradecyloctadecyl hexadecanoate?
The IUPAC name of 2-tetradecyloctadecyl hexadecanoate (CID 3023956) is 2-tetradecyloctadecyl hexadecanoate.
What is the SMILES notation for 2-tetradecyloctadecyl hexadecanoate?
The canonical SMILES for 2-tetradecyloctadecyl hexadecanoate is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-tetradecyloctadecyl hexadecanoate?
The InChIKey is IGYMBVVZPQHQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H96O2/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47(43-40-37-34-31-28-24-21-18-15-12-9-6-3)46-50-48(49)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h47H,4-46H2,1-3H3.
What are the key properties of 2-tetradecyloctadecyl hexadecanoate?
2-tetradecyloctadecyl hexadecanoate has a molecular weight of 705.29 g/mol, XLogP of 17.59, 44 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tetradecyloctadecyl hexadecanoate is sourced from PubChem (CID 3023956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).