2-(2-tetradec-11-ynylsulfanylacetyl)oxypropyl 2-tetradec-11-ynylsulfanylacetate

C35H60O4S2 — CID 87918324

IUPAC2-(2-tetradec-11-ynylsulfanylacetyl)oxypropyl 2-tetradec-11-ynylsulfanylacetate
SMILESCCC#CCCCCCCCCCCSCC(=O)OCC(C)OC(=O)CSCCCCCCCCCCC#CCC
InChIInChI=1S/C35H60O4S2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-40-31-34(36)38-30-33(3)39-35(37)32-41-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h33H,4-5,10-32H2,1-3H3
InChIKeyKEMJYRRFDXWUFD-UHFFFAOYSA-N
MW609.00 g/mol
LogP9.78
Rot. Bonds27

About 2-(2-tetradec-11-ynylsulfanylacetyl)oxypropyl 2-tetradec-11-ynylsulfanylacetate

2-(2-tetradec-11-ynylsulfanylacetyl)oxypropyl 2-tetradec-11-ynylsulfanylacetate (PubChem CID 87918324) has the molecular formula C35H60O4S2 and a molecular weight of 609.00 g/mol. Its IUPAC name is 2-(2-tetradec-11-ynylsulfanylacetyl)oxypropyl 2-tetradec-11-ynylsulfanylacetate.

Molecular Properties

Compound Name2-(2-tetradec-11-ynylsulfanylacetyl)oxypropyl 2-tetradec-11-ynylsulfanylacetate
PubChem CID87918324
Molecular FormulaC35H60O4S2
Molecular Weight609.00 g/mol
Exact Mass608.39
IUPAC Name2-(2-tetradec-11-ynylsulfanylacetyl)oxypropyl 2-tetradec-11-ynylsulfanylacetate
SMILESCCC#CCCCCCCCCCCSCC(=O)OCC(C)OC(=O)CSCCCCCCCCCCC#CCC
InChIInChI=1S/C35H60O4S2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-40-31-34(36)38-30-33(3)39-35(37)32-41-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h33H,4-5,10-32H2,1-3H3
InChIKeyKEMJYRRFDXWUFD-UHFFFAOYSA-N
XLogP9.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.00
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2-tetradec-11-ynylsulfanylacetyl)oxypropyl 2-tetradec-11-ynylsulfanylacetate 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

2-methylpropyl 2-(5,5-difluoropentylsulfanyl)acetate
CID 123992101
[3-octanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octanoate
CID 10371612
2-methylpropyl 2-(2-cyanoethylsulfanyl)acetate
CID 82531441
propan-2-yl 2-(6,6-difluorohexylsulfanyl)acetate
CID 123726940
ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate
CID 121219812
propan-2-yl 2-butylsulfanylacetate
CID 60716789
undec-8-ynyl propanoate
CID 132532033
ethyl 2-(7-fluoroheptylsulfanyl)acetate
CID 123512588
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
ethyl 2-(6-fluorohexylsulfanyl)acetate
CID 123471826

Frequently Asked Questions

What is the IUPAC name of 2-(2-tetradec-11-ynylsulfanylacetyl)oxypropyl 2-tetradec-11-ynylsulfanylacetate?
The IUPAC name of 2-(2-tetradec-11-ynylsulfanylacetyl)oxypropyl 2-tetradec-11-ynylsulfanylacetate (CID 87918324) is 2-(2-tetradec-11-ynylsulfanylacetyl)oxypropyl 2-tetradec-11-ynylsulfanylacetate.
What is the SMILES notation for 2-(2-tetradec-11-ynylsulfanylacetyl)oxypropyl 2-tetradec-11-ynylsulfanylacetate?
The canonical SMILES for 2-(2-tetradec-11-ynylsulfanylacetyl)oxypropyl 2-tetradec-11-ynylsulfanylacetate is CCC#CCCCCCCCCCCSCC(=O)OCC(C)OC(=O)CSCCCCCCCCCCC#CCC.
What is the InChIKey of 2-(2-tetradec-11-ynylsulfanylacetyl)oxypropyl 2-tetradec-11-ynylsulfanylacetate?
The InChIKey is KEMJYRRFDXWUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60O4S2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-40-31-34(36)38-30-33(3)39-35(37)32-41-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h33H,4-5,10-32H2,1-3H3.
What are the key properties of 2-(2-tetradec-11-ynylsulfanylacetyl)oxypropyl 2-tetradec-11-ynylsulfanylacetate?
2-(2-tetradec-11-ynylsulfanylacetyl)oxypropyl 2-tetradec-11-ynylsulfanylacetate has a molecular weight of 609.00 g/mol, XLogP of 9.78, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tetradec-11-ynylsulfanylacetyl)oxypropyl 2-tetradec-11-ynylsulfanylacetate is sourced from PubChem (CID 87918324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).