tert-butyl dodecyl carbonate

C17H34O3 — CID 13437280

IUPACtert-butyl dodecyl carbonate
SMILESCCCCCCCCCCCCOC(=O)OC(C)(C)C
InChIInChI=1S/C17H34O3/c1-5-6-7-8-9-10-11-12-13-14-15-19-16(18)20-17(2,3)4/h5-15H2,1-4H3
InChIKeyAWFPYDUUKQWXQT-UHFFFAOYSA-N
MW286.46 g/mol
LogP5.86
Rot. Bonds11

About tert-butyl dodecyl carbonate

tert-butyl dodecyl carbonate (PubChem CID 13437280) has the molecular formula C17H34O3 and a molecular weight of 286.46 g/mol. Its IUPAC name is tert-butyl dodecyl carbonate.

Molecular Properties

Compound Nametert-butyl dodecyl carbonate
PubChem CID13437280
Molecular FormulaC17H34O3
Molecular Weight286.46 g/mol
Exact Mass286.25
IUPAC Nametert-butyl dodecyl carbonate
SMILESCCCCCCCCCCCCOC(=O)OC(C)(C)C
InChIInChI=1S/C17H34O3/c1-5-6-7-8-9-10-11-12-13-14-15-19-16(18)20-17(2,3)4/h5-15H2,1-4H3
InChIKeyAWFPYDUUKQWXQT-UHFFFAOYSA-N
XLogP5.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl dodecyl carbonate 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

tert-butyl heptyl carbonate
CID 14883661
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl carbonate
CID 87663163
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
azane;dioctyl carbonate
CID 174626203
6-aminohexyl tert-butyl carbonate;hydrochloride
CID 18431977
tert-butyl 2-heptoxypropanoate
CID 66337184
hexoxycarbonyl hexyl carbonate
CID 18974231
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808
butyl pentyl carbonate
CID 545576

Frequently Asked Questions

What is the IUPAC name of tert-butyl dodecyl carbonate?
The IUPAC name of tert-butyl dodecyl carbonate (CID 13437280) is tert-butyl dodecyl carbonate.
What is the SMILES notation for tert-butyl dodecyl carbonate?
The canonical SMILES for tert-butyl dodecyl carbonate is CCCCCCCCCCCCOC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl dodecyl carbonate?
The InChIKey is AWFPYDUUKQWXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O3/c1-5-6-7-8-9-10-11-12-13-14-15-19-16(18)20-17(2,3)4/h5-15H2,1-4H3.
What are the key properties of tert-butyl dodecyl carbonate?
tert-butyl dodecyl carbonate has a molecular weight of 286.46 g/mol, XLogP of 5.86, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl dodecyl carbonate is sourced from PubChem (CID 13437280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).