decyl 2-[4-(2-decoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate

C28H52O6S — CID 3597691

IUPACdecyl 2-[4-(2-decoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1CS(=O)(=O)CC1CC(=O)OCCCCCCCCCC
InChIInChI=1S/C28H52O6S/c1-3-5-7-9-11-13-15-17-19-33-27(29)21-25-23-35(31,32)24-26(25)22-28(30)34-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3
InChIKeyHGOGFGLKMZQPRA-UHFFFAOYSA-N
MW516.79 g/mol
LogP6.80
Rot. Bonds22

About decyl 2-[4-(2-decoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate

decyl 2-[4-(2-decoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate (PubChem CID 3597691) has the molecular formula C28H52O6S and a molecular weight of 516.79 g/mol. Its IUPAC name is decyl 2-[4-(2-decoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Namedecyl 2-[4-(2-decoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
PubChem CID3597691
Molecular FormulaC28H52O6S
Molecular Weight516.79 g/mol
Exact Mass516.35
IUPAC Namedecyl 2-[4-(2-decoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1CS(=O)(=O)CC1CC(=O)OCCCCCCCCCC
InChIInChI=1S/C28H52O6S/c1-3-5-7-9-11-13-15-17-19-33-27(29)21-25-23-35(31,32)24-26(25)22-28(30)34-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3
InChIKeyHGOGFGLKMZQPRA-UHFFFAOYSA-N
XLogP6.80
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.79
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze decyl 2-[4-(2-decoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate 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 decyl 2-[4-(2-decoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate?
The IUPAC name of decyl 2-[4-(2-decoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate (CID 3597691) is decyl 2-[4-(2-decoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for decyl 2-[4-(2-decoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for decyl 2-[4-(2-decoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate is CCCCCCCCCCOC(=O)CC1CS(=O)(=O)CC1CC(=O)OCCCCCCCCCC.
What is the InChIKey of decyl 2-[4-(2-decoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is HGOGFGLKMZQPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O6S/c1-3-5-7-9-11-13-15-17-19-33-27(29)21-25-23-35(31,32)24-26(25)22-28(30)34-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3.
What are the key properties of decyl 2-[4-(2-decoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate?
decyl 2-[4-(2-decoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate has a molecular weight of 516.79 g/mol, XLogP of 6.80, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[4-(2-decoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 3597691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).