octadecyl 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoate

C42H82O4S — CID 12738

IUPACoctadecyl 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H82O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45-41(43)35-39-47-40-36-42(44)46-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3
InChIKeyPWWSSIYVTQUJQQ-UHFFFAOYSA-N
MW683.18 g/mol
LogP14.11
Rot. Bonds40

About octadecyl 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoate

octadecyl 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoate (PubChem CID 12738) has the molecular formula C42H82O4S and a molecular weight of 683.18 g/mol. Its IUPAC name is octadecyl 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoate.

Molecular Properties

Compound Nameoctadecyl 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoate
PubChem CID12738
Molecular FormulaC42H82O4S
Molecular Weight683.18 g/mol
Exact Mass682.59
IUPAC Nameoctadecyl 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H82O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45-41(43)35-39-47-40-36-42(44)46-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3
InChIKeyPWWSSIYVTQUJQQ-UHFFFAOYSA-N
XLogP14.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.18
LogP ≤ 514.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze octadecyl 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoate 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 octadecyl 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoate?
The IUPAC name of octadecyl 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoate (CID 12738) is octadecyl 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoate.
What is the SMILES notation for octadecyl 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoate?
The canonical SMILES for octadecyl 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoate?
The InChIKey is PWWSSIYVTQUJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45-41(43)35-39-47-40-36-42(44)46-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3.
What are the key properties of octadecyl 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoate?
octadecyl 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoate has a molecular weight of 683.18 g/mol, XLogP of 14.11, 40 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoate is sourced from PubChem (CID 12738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).