(2-methoxycarbonyloxy-3-octadecoxypropyl) 2-(2H-1,3-thiazol-3-yl)ethyl carbonate

C29H53NO7S — CID 57155195

IUPAC(2-methoxycarbonyloxy-3-octadecoxypropyl) 2-(2H-1,3-thiazol-3-yl)ethyl carbonate
SMILESCCCCCCCCCCCCCCCCCCOCC(COC(=O)OCCN1C=CSC1)OC(=O)OC
InChIInChI=1S/C29H53NO7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-34-24-27(37-28(31)33-2)25-36-29(32)35-22-19-30-20-23-38-26-30/h20,23,27H,3-19,21-22,24-26H2,1-2H3
InChIKeyDPECTLOGVFGALQ-UHFFFAOYSA-N
MW559.81 g/mol
LogP8.05
Rot. Bonds25

About (2-methoxycarbonyloxy-3-octadecoxypropyl) 2-(2H-1,3-thiazol-3-yl)ethyl carbonate

(2-methoxycarbonyloxy-3-octadecoxypropyl) 2-(2H-1,3-thiazol-3-yl)ethyl carbonate (PubChem CID 57155195) has the molecular formula C29H53NO7S and a molecular weight of 559.81 g/mol. Its IUPAC name is (2-methoxycarbonyloxy-3-octadecoxypropyl) 2-(2H-1,3-thiazol-3-yl)ethyl carbonate.

Molecular Properties

Compound Name(2-methoxycarbonyloxy-3-octadecoxypropyl) 2-(2H-1,3-thiazol-3-yl)ethyl carbonate
PubChem CID57155195
Molecular FormulaC29H53NO7S
Molecular Weight559.81 g/mol
Exact Mass559.35
IUPAC Name(2-methoxycarbonyloxy-3-octadecoxypropyl) 2-(2H-1,3-thiazol-3-yl)ethyl carbonate
SMILESCCCCCCCCCCCCCCCCCCOCC(COC(=O)OCCN1C=CSC1)OC(=O)OC
InChIInChI=1S/C29H53NO7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-34-24-27(37-28(31)33-2)25-36-29(32)35-22-19-30-20-23-38-26-30/h20,23,27H,3-19,21-22,24-26H2,1-2H3
InChIKeyDPECTLOGVFGALQ-UHFFFAOYSA-N
XLogP8.05
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.81
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methoxycarbonyloxy-3-octadecoxypropyl) 2-(2H-1,3-thiazol-3-yl)ethyl carbonate?
The IUPAC name of (2-methoxycarbonyloxy-3-octadecoxypropyl) 2-(2H-1,3-thiazol-3-yl)ethyl carbonate (CID 57155195) is (2-methoxycarbonyloxy-3-octadecoxypropyl) 2-(2H-1,3-thiazol-3-yl)ethyl carbonate.
What is the SMILES notation for (2-methoxycarbonyloxy-3-octadecoxypropyl) 2-(2H-1,3-thiazol-3-yl)ethyl carbonate?
The canonical SMILES for (2-methoxycarbonyloxy-3-octadecoxypropyl) 2-(2H-1,3-thiazol-3-yl)ethyl carbonate is CCCCCCCCCCCCCCCCCCOCC(COC(=O)OCCN1C=CSC1)OC(=O)OC.
What is the InChIKey of (2-methoxycarbonyloxy-3-octadecoxypropyl) 2-(2H-1,3-thiazol-3-yl)ethyl carbonate?
The InChIKey is DPECTLOGVFGALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53NO7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-34-24-27(37-28(31)33-2)25-36-29(32)35-22-19-30-20-23-38-26-30/h20,23,27H,3-19,21-22,24-26H2,1-2H3.
What are the key properties of (2-methoxycarbonyloxy-3-octadecoxypropyl) 2-(2H-1,3-thiazol-3-yl)ethyl carbonate?
(2-methoxycarbonyloxy-3-octadecoxypropyl) 2-(2H-1,3-thiazol-3-yl)ethyl carbonate has a molecular weight of 559.81 g/mol, XLogP of 8.05, 25 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxycarbonyloxy-3-octadecoxypropyl) 2-(2H-1,3-thiazol-3-yl)ethyl carbonate is sourced from PubChem (CID 57155195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).