tert-butyl 3-[3-methoxy-4-(trideuteriomethoxy)phenyl]propyl carbonate

C16H24O5 — CID 58030518

IUPACtert-butyl 3-[3-methoxy-4-(trideuteriomethoxy)phenyl]propyl carbonate
SMILES[2H]C([2H])([2H])Oc1ccc(CCCOC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C16H24O5/c1-16(2,3)21-15(17)20-10-6-7-12-8-9-13(18-4)14(11-12)19-5/h8-9,11H,6-7,10H2,1-5H3/i4D3
InChIKeyXNGCICOCEIYGQZ-GKOSEXJESA-N
MW299.38 g/mol
LogP3.59
Rot. Bonds7

About tert-butyl 3-[3-methoxy-4-(trideuteriomethoxy)phenyl]propyl carbonate

tert-butyl 3-[3-methoxy-4-(trideuteriomethoxy)phenyl]propyl carbonate (PubChem CID 58030518) has the molecular formula C16H24O5 and a molecular weight of 299.38 g/mol. Its IUPAC name is tert-butyl 3-[3-methoxy-4-(trideuteriomethoxy)phenyl]propyl carbonate.

Molecular Properties

Compound Nametert-butyl 3-[3-methoxy-4-(trideuteriomethoxy)phenyl]propyl carbonate
PubChem CID58030518
Molecular FormulaC16H24O5
Molecular Weight299.38 g/mol
Exact Mass299.18
IUPAC Nametert-butyl 3-[3-methoxy-4-(trideuteriomethoxy)phenyl]propyl carbonate
SMILES[2H]C([2H])([2H])Oc1ccc(CCCOC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C16H24O5/c1-16(2,3)21-15(17)20-10-6-7-12-8-9-13(18-4)14(11-12)19-5/h8-9,11H,6-7,10H2,1-5H3/i4D3
InChIKeyXNGCICOCEIYGQZ-GKOSEXJESA-N
XLogP3.59
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[3-methoxy-4-(trideuteriomethoxy)phenyl]propyl 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 N-[2-[3-methoxy-4-(trideuteriomethoxy)phenyl]ethyl]carbamate
CID 178156317
3-(3,4-dimethoxyphenyl)propyl prop-2-enoate
CID 67718834
4-(3-hydroperoxypropyl)-1,2-dimethoxybenzene
CID 166514951
tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
CID 14036483
2-[3,4-bis(trideuteriomethoxy)phenyl]ethanamine
CID 54765058
4-(3,4-dimethoxyphenyl)-2-methylbutan-2-amine
CID 91666775
3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053
3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168
4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid
CID 65298131
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656
1,2-dimethoxy-4-(4-methoxybutyl)benzene
CID 70361362

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-methoxy-4-(trideuteriomethoxy)phenyl]propyl carbonate?
The IUPAC name of tert-butyl 3-[3-methoxy-4-(trideuteriomethoxy)phenyl]propyl carbonate (CID 58030518) is tert-butyl 3-[3-methoxy-4-(trideuteriomethoxy)phenyl]propyl carbonate.
What is the SMILES notation for tert-butyl 3-[3-methoxy-4-(trideuteriomethoxy)phenyl]propyl carbonate?
The canonical SMILES for tert-butyl 3-[3-methoxy-4-(trideuteriomethoxy)phenyl]propyl carbonate is [2H]C([2H])([2H])Oc1ccc(CCCOC(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl 3-[3-methoxy-4-(trideuteriomethoxy)phenyl]propyl carbonate?
The InChIKey is XNGCICOCEIYGQZ-GKOSEXJESA-N. The full InChI is InChI=1S/C16H24O5/c1-16(2,3)21-15(17)20-10-6-7-12-8-9-13(18-4)14(11-12)19-5/h8-9,11H,6-7,10H2,1-5H3/i4D3.
What are the key properties of tert-butyl 3-[3-methoxy-4-(trideuteriomethoxy)phenyl]propyl carbonate?
tert-butyl 3-[3-methoxy-4-(trideuteriomethoxy)phenyl]propyl carbonate has a molecular weight of 299.38 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-methoxy-4-(trideuteriomethoxy)phenyl]propyl carbonate is sourced from PubChem (CID 58030518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).