(4-hexadecyloxolan-2-yl)methyl 4-(2H-1,3-thiazol-3-yl)butyl carbonate

C29H53NO4S — CID 57126901

IUPAC(4-hexadecyloxolan-2-yl)methyl 4-(2H-1,3-thiazol-3-yl)butyl carbonate
SMILESCCCCCCCCCCCCCCCCC1COC(COC(=O)OCCCCN2C=CSC2)C1
InChIInChI=1S/C29H53NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-23-28(33-24-27)25-34-29(31)32-21-17-16-19-30-20-22-35-26-30/h20,22,27-28H,2-19,21,23-26H2,1H3
InChIKeyXJFPMLRQIVJODO-UHFFFAOYSA-N
MW511.81 g/mol
LogP8.67
Rot. Bonds22

About (4-hexadecyloxolan-2-yl)methyl 4-(2H-1,3-thiazol-3-yl)butyl carbonate

(4-hexadecyloxolan-2-yl)methyl 4-(2H-1,3-thiazol-3-yl)butyl carbonate (PubChem CID 57126901) has the molecular formula C29H53NO4S and a molecular weight of 511.81 g/mol. Its IUPAC name is (4-hexadecyloxolan-2-yl)methyl 4-(2H-1,3-thiazol-3-yl)butyl carbonate.

Molecular Properties

Compound Name(4-hexadecyloxolan-2-yl)methyl 4-(2H-1,3-thiazol-3-yl)butyl carbonate
PubChem CID57126901
Molecular FormulaC29H53NO4S
Molecular Weight511.81 g/mol
Exact Mass511.37
IUPAC Name(4-hexadecyloxolan-2-yl)methyl 4-(2H-1,3-thiazol-3-yl)butyl carbonate
SMILESCCCCCCCCCCCCCCCCC1COC(COC(=O)OCCCCN2C=CSC2)C1
InChIInChI=1S/C29H53NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-23-28(33-24-27)25-34-29(31)32-21-17-16-19-30-20-22-35-26-30/h20,22,27-28H,2-19,21,23-26H2,1H3
InChIKeyXJFPMLRQIVJODO-UHFFFAOYSA-N
XLogP8.67
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.81
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-tetradecyloxolan-2-yl)methyl N-[5-(2H-1,3-thiazol-3-yl)pentyl]carbamate
CID 56992851
3-hexadecyl-2H-1,3-thiazole
CID 57301899
3-(4-tetradecoxybutyl)-2H-1,3-thiazole;hydroiodide
CID 173410750
3-butyl-2H-1,3-thiazole
CID 57017681
hexyl oxan-2-ylmethyl carbonate
CID 67045710
[(2S,4R)-4-octadecyloxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate
CID 67903542
3-[7-[[(2S,4R)-4-heptadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium
CID 54195255
3-[7-[[(2S,4R)-4-hexadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium
CID 54059373
[3-[6-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate
CID 88528133
2-(hexadecoxymethyl)-4-(hexoxymethyl)oxolane
CID 57195550
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674

Frequently Asked Questions

What is the IUPAC name of (4-hexadecyloxolan-2-yl)methyl 4-(2H-1,3-thiazol-3-yl)butyl carbonate?
The IUPAC name of (4-hexadecyloxolan-2-yl)methyl 4-(2H-1,3-thiazol-3-yl)butyl carbonate (CID 57126901) is (4-hexadecyloxolan-2-yl)methyl 4-(2H-1,3-thiazol-3-yl)butyl carbonate.
What is the SMILES notation for (4-hexadecyloxolan-2-yl)methyl 4-(2H-1,3-thiazol-3-yl)butyl carbonate?
The canonical SMILES for (4-hexadecyloxolan-2-yl)methyl 4-(2H-1,3-thiazol-3-yl)butyl carbonate is CCCCCCCCCCCCCCCCC1COC(COC(=O)OCCCCN2C=CSC2)C1.
What is the InChIKey of (4-hexadecyloxolan-2-yl)methyl 4-(2H-1,3-thiazol-3-yl)butyl carbonate?
The InChIKey is XJFPMLRQIVJODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-23-28(33-24-27)25-34-29(31)32-21-17-16-19-30-20-22-35-26-30/h20,22,27-28H,2-19,21,23-26H2,1H3.
What are the key properties of (4-hexadecyloxolan-2-yl)methyl 4-(2H-1,3-thiazol-3-yl)butyl carbonate?
(4-hexadecyloxolan-2-yl)methyl 4-(2H-1,3-thiazol-3-yl)butyl carbonate has a molecular weight of 511.81 g/mol, XLogP of 8.67, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexadecyloxolan-2-yl)methyl 4-(2H-1,3-thiazol-3-yl)butyl carbonate is sourced from PubChem (CID 57126901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).