icosan-9-yl 2-octyldodecanoate

C40H80O2 — CID 22496690

IUPACicosan-9-yl 2-octyldodecanoate
SMILESCCCCCCCCCCCC(CCCCCCCC)OC(=O)C(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C40H80O2/c1-5-9-13-17-21-23-25-29-33-37-39(36-32-28-20-16-12-8-4)42-40(41)38(34-30-26-19-15-11-7-3)35-31-27-24-22-18-14-10-6-2/h38-39H,5-37H2,1-4H3
InChIKeyUDSXYDSZUKTTFD-UHFFFAOYSA-N
MW593.08 g/mol
LogP14.47
Rot. Bonds35

About icosan-9-yl 2-octyldodecanoate

icosan-9-yl 2-octyldodecanoate (PubChem CID 22496690) has the molecular formula C40H80O2 and a molecular weight of 593.08 g/mol. Its IUPAC name is icosan-9-yl 2-octyldodecanoate.

Molecular Properties

Compound Nameicosan-9-yl 2-octyldodecanoate
PubChem CID22496690
Molecular FormulaC40H80O2
Molecular Weight593.08 g/mol
Exact Mass592.62
IUPAC Nameicosan-9-yl 2-octyldodecanoate
SMILESCCCCCCCCCCCC(CCCCCCCC)OC(=O)C(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C40H80O2/c1-5-9-13-17-21-23-25-29-33-37-39(36-32-28-20-16-12-8-4)42-40(41)38(34-30-26-19-15-11-7-3)35-31-27-24-22-18-14-10-6-2/h38-39H,5-37H2,1-4H3
InChIKeyUDSXYDSZUKTTFD-UHFFFAOYSA-N
XLogP14.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.08
LogP ≤ 514.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze icosan-9-yl 2-octyldodecanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of icosan-9-yl 2-octyldodecanoate?
The IUPAC name of icosan-9-yl 2-octyldodecanoate (CID 22496690) is icosan-9-yl 2-octyldodecanoate.
What is the SMILES notation for icosan-9-yl 2-octyldodecanoate?
The canonical SMILES for icosan-9-yl 2-octyldodecanoate is CCCCCCCCCCCC(CCCCCCCC)OC(=O)C(CCCCCCCC)CCCCCCCCCC.
What is the InChIKey of icosan-9-yl 2-octyldodecanoate?
The InChIKey is UDSXYDSZUKTTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80O2/c1-5-9-13-17-21-23-25-29-33-37-39(36-32-28-20-16-12-8-4)42-40(41)38(34-30-26-19-15-11-7-3)35-31-27-24-22-18-14-10-6-2/h38-39H,5-37H2,1-4H3.
What are the key properties of icosan-9-yl 2-octyldodecanoate?
icosan-9-yl 2-octyldodecanoate has a molecular weight of 593.08 g/mol, XLogP of 14.47, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for icosan-9-yl 2-octyldodecanoate is sourced from PubChem (CID 22496690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).