[3-hydroxy-1-methoxy-2,2-dimethyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate

C14H26O6 — CID 139815521

IUPAC[3-hydroxy-1-methoxy-2,2-dimethyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate
SMILESCOC(OC(=O)C(C)C)(OC(=O)C(C)C)C(C)(C)CO
InChIInChI=1S/C14H26O6/c1-9(2)11(16)19-14(18-7,13(5,6)8-15)20-12(17)10(3)4/h9-10,15H,8H2,1-7H3
InChIKeyPEKPZWOHWMZAOV-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.70
Rot. Bonds7

About [3-hydroxy-1-methoxy-2,2-dimethyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate

[3-hydroxy-1-methoxy-2,2-dimethyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate (PubChem CID 139815521) has the molecular formula C14H26O6 and a molecular weight of 290.36 g/mol. Its IUPAC name is [3-hydroxy-1-methoxy-2,2-dimethyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-hydroxy-1-methoxy-2,2-dimethyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate
PubChem CID139815521
Molecular FormulaC14H26O6
Molecular Weight290.36 g/mol
Exact Mass290.17
IUPAC Name[3-hydroxy-1-methoxy-2,2-dimethyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate
SMILESCOC(OC(=O)C(C)C)(OC(=O)C(C)C)C(C)(C)CO
InChIInChI=1S/C14H26O6/c1-9(2)11(16)19-14(18-7,13(5,6)8-15)20-12(17)10(3)4/h9-10,15H,8H2,1-7H3
InChIKeyPEKPZWOHWMZAOV-UHFFFAOYSA-N
XLogP1.70
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [3-hydroxy-1-methoxy-2,2-dimethyl-1-(2-methylpropanoyloxy)propyl] 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

(1-hydroxy-2-methylpropan-2-yl) 2-methylpropanoate
CID 123371841
3-methylpentan-3-yl 2-methylpropanoate
CID 59491986
[3-methyl-2-(2-methylpropanoyloxy)butan-2-yl] 2-methylpropanoate
CID 19901577
2,4-dimethylpentan-2-yl 2-methylpropanoate
CID 58385667
(1,1-dihydroxy-2-methylpropyl) 2-methylpropanoate
CID 88512914
2,3,5-trimethylhexan-2-yl 2-methylpropanoate
CID 130218539
2-methylpropyl 2-methyl-2-(2-methylpropanoyloxy)propanoate
CID 153381891
3,5,5-trimethylheptan-3-yl 2-methylpropanoate
CID 126669173
[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-methylpropanoate
CID 118105038
[1-(dimethylamino)-1-hydroxyethyl] 2-methylpropanoate
CID 153181636
2-cyclopentylbutan-2-yl 2-methylpropanoate
CID 59782925
2,4-dihydroxyhexan-2-yl 2-methylpropanoate
CID 141043287

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-1-methoxy-2,2-dimethyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate?
The IUPAC name of [3-hydroxy-1-methoxy-2,2-dimethyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate (CID 139815521) is [3-hydroxy-1-methoxy-2,2-dimethyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate.
What is the SMILES notation for [3-hydroxy-1-methoxy-2,2-dimethyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate?
The canonical SMILES for [3-hydroxy-1-methoxy-2,2-dimethyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate is COC(OC(=O)C(C)C)(OC(=O)C(C)C)C(C)(C)CO.
What is the InChIKey of [3-hydroxy-1-methoxy-2,2-dimethyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate?
The InChIKey is PEKPZWOHWMZAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O6/c1-9(2)11(16)19-14(18-7,13(5,6)8-15)20-12(17)10(3)4/h9-10,15H,8H2,1-7H3.
What are the key properties of [3-hydroxy-1-methoxy-2,2-dimethyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate?
[3-hydroxy-1-methoxy-2,2-dimethyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate has a molecular weight of 290.36 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-1-methoxy-2,2-dimethyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate is sourced from PubChem (CID 139815521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).