octacosyl thiolane-3-carboxylate

C33H64O2S — CID 11519302

IUPACoctacosyl thiolane-3-carboxylate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C1CCSC1
InChIInChI=1S/C33H64O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-35-33(34)32-28-30-36-31-32/h32H,2-31H2,1H3
InChIKeyOANADOKBLCMVTM-UHFFFAOYSA-N
MW524.94 g/mol
LogP11.45
Rot. Bonds28

About octacosyl thiolane-3-carboxylate

octacosyl thiolane-3-carboxylate (PubChem CID 11519302) has the molecular formula C33H64O2S and a molecular weight of 524.94 g/mol. Its IUPAC name is octacosyl thiolane-3-carboxylate.

Molecular Properties

Compound Nameoctacosyl thiolane-3-carboxylate
PubChem CID11519302
Molecular FormulaC33H64O2S
Molecular Weight524.94 g/mol
Exact Mass524.46
IUPAC Nameoctacosyl thiolane-3-carboxylate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C1CCSC1
InChIInChI=1S/C33H64O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-35-33(34)32-28-30-36-31-32/h32H,2-31H2,1H3
InChIKeyOANADOKBLCMVTM-UHFFFAOYSA-N
XLogP11.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.94
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze octacosyl thiolane-3-carboxylate 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

4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
nonyl cyclopentanecarboxylate
CID 575427
propyl thiane-4-carboxylate
CID 135122723
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90979250
3-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604
3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate
CID 66983365
3-O-butyl 1-O-octyl cyclohexane-1,3-dicarboxylate
CID 66983586

Frequently Asked Questions

What is the IUPAC name of octacosyl thiolane-3-carboxylate?
The IUPAC name of octacosyl thiolane-3-carboxylate (CID 11519302) is octacosyl thiolane-3-carboxylate.
What is the SMILES notation for octacosyl thiolane-3-carboxylate?
The canonical SMILES for octacosyl thiolane-3-carboxylate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C1CCSC1.
What is the InChIKey of octacosyl thiolane-3-carboxylate?
The InChIKey is OANADOKBLCMVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-35-33(34)32-28-30-36-31-32/h32H,2-31H2,1H3.
What are the key properties of octacosyl thiolane-3-carboxylate?
octacosyl thiolane-3-carboxylate has a molecular weight of 524.94 g/mol, XLogP of 11.45, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octacosyl thiolane-3-carboxylate is sourced from PubChem (CID 11519302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).