tert-butyl heptyl carbonate

C12H24O3 — CID 14883661

IUPACtert-butyl heptyl carbonate
SMILESCCCCCCCOC(=O)OC(C)(C)C
InChIInChI=1S/C12H24O3/c1-5-6-7-8-9-10-14-11(13)15-12(2,3)4/h5-10H2,1-4H3
InChIKeyNSHMGHFWSFMDGJ-UHFFFAOYSA-N
MW216.32 g/mol
LogP3.91
Rot. Bonds6

About tert-butyl heptyl carbonate

tert-butyl heptyl carbonate (PubChem CID 14883661) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is tert-butyl heptyl carbonate.

Molecular Properties

Compound Nametert-butyl heptyl carbonate
PubChem CID14883661
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Nametert-butyl heptyl carbonate
SMILESCCCCCCCOC(=O)OC(C)(C)C
InChIInChI=1S/C12H24O3/c1-5-6-7-8-9-10-14-11(13)15-12(2,3)4/h5-10H2,1-4H3
InChIKeyNSHMGHFWSFMDGJ-UHFFFAOYSA-N
XLogP3.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl heptyl 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 dodecyl carbonate
CID 13437280
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 heptyl carbonate?
The IUPAC name of tert-butyl heptyl carbonate (CID 14883661) is tert-butyl heptyl carbonate.
What is the SMILES notation for tert-butyl heptyl carbonate?
The canonical SMILES for tert-butyl heptyl carbonate is CCCCCCCOC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl heptyl carbonate?
The InChIKey is NSHMGHFWSFMDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-5-6-7-8-9-10-14-11(13)15-12(2,3)4/h5-10H2,1-4H3.
What are the key properties of tert-butyl heptyl carbonate?
tert-butyl heptyl carbonate has a molecular weight of 216.32 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl heptyl carbonate is sourced from PubChem (CID 14883661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).