tert-butyl 2-(7-hydroxyheptoxy)-2-methylpropanoate

C15H30O4 — CID 154931240

IUPACtert-butyl 2-(7-hydroxyheptoxy)-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)OCCCCCCCO
InChIInChI=1S/C15H30O4/c1-14(2,3)19-13(17)15(4,5)18-12-10-8-6-7-9-11-16/h16H,6-12H2,1-5H3
InChIKeyJYGVKYLODQBIPF-UHFFFAOYSA-N
MW274.40 g/mol
LogP3.07
Rot. Bonds9

About tert-butyl 2-(7-hydroxyheptoxy)-2-methylpropanoate

tert-butyl 2-(7-hydroxyheptoxy)-2-methylpropanoate (PubChem CID 154931240) has the molecular formula C15H30O4 and a molecular weight of 274.40 g/mol. Its IUPAC name is tert-butyl 2-(7-hydroxyheptoxy)-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-(7-hydroxyheptoxy)-2-methylpropanoate
PubChem CID154931240
Molecular FormulaC15H30O4
Molecular Weight274.40 g/mol
Exact Mass274.21
IUPAC Nametert-butyl 2-(7-hydroxyheptoxy)-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)OCCCCCCCO
InChIInChI=1S/C15H30O4/c1-14(2,3)19-13(17)15(4,5)18-12-10-8-6-7-9-11-16/h16H,6-12H2,1-5H3
InChIKeyJYGVKYLODQBIPF-UHFFFAOYSA-N
XLogP3.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(7-hydroxyheptoxy)-2-methylpropanoate 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 2-icosa-5,8,11,14,17-pentaenoxy-2-methylpropanoate
CID 91069053
tert-butyl 6-hydroxy-2,2-dimethylhexanoate
CID 121332916
tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate
CID 166524623
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
3-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyethoxy]propanoic acid
CID 150661737
tert-butyl 2-[2-[3-hydroxypropyl(methyl)amino]acetyl]oxy-2-methylpropanoate
CID 176618115
tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate
CID 18920510
tert-butyl 4-hydroxy-2,2-dimethylbutanoate
CID 150945134
azane;6-(2-fluoropropan-2-yloxy)hexan-1-ol;sulfuric acid
CID 88778349
2-hexoxy-2-methylpropanoic acid
CID 114989010
3-hexoxy-3-methylbutan-2-one
CID 164846460
6-(7-hydroxy-2-methyl-3-oxoheptan-2-yl)oxy-N-methyl-N-propylhexanamide
CID 146531520

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(7-hydroxyheptoxy)-2-methylpropanoate?
The IUPAC name of tert-butyl 2-(7-hydroxyheptoxy)-2-methylpropanoate (CID 154931240) is tert-butyl 2-(7-hydroxyheptoxy)-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-(7-hydroxyheptoxy)-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-(7-hydroxyheptoxy)-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)OCCCCCCCO.
What is the InChIKey of tert-butyl 2-(7-hydroxyheptoxy)-2-methylpropanoate?
The InChIKey is JYGVKYLODQBIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O4/c1-14(2,3)19-13(17)15(4,5)18-12-10-8-6-7-9-11-16/h16H,6-12H2,1-5H3.
What are the key properties of tert-butyl 2-(7-hydroxyheptoxy)-2-methylpropanoate?
tert-butyl 2-(7-hydroxyheptoxy)-2-methylpropanoate has a molecular weight of 274.40 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(7-hydroxyheptoxy)-2-methylpropanoate is sourced from PubChem (CID 154931240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).