3,3-diethoxypropyl 3-methoxy-2-methylpropanoate

C12H24O5 — CID 139563558

IUPAC3,3-diethoxypropyl 3-methoxy-2-methylpropanoate
SMILESCCOC(CCOC(=O)C(C)COC)OCC
InChIInChI=1S/C12H24O5/c1-5-15-11(16-6-2)7-8-17-12(13)10(3)9-14-4/h10-11H,5-9H2,1-4H3
InChIKeyIUIKHMXJIQRYSZ-UHFFFAOYSA-N
MW248.32 g/mol
LogP1.60
Rot. Bonds10

About 3,3-diethoxypropyl 3-methoxy-2-methylpropanoate

3,3-diethoxypropyl 3-methoxy-2-methylpropanoate (PubChem CID 139563558) has the molecular formula C12H24O5 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3,3-diethoxypropyl 3-methoxy-2-methylpropanoate.

Molecular Properties

Compound Name3,3-diethoxypropyl 3-methoxy-2-methylpropanoate
PubChem CID139563558
Molecular FormulaC12H24O5
Molecular Weight248.32 g/mol
Exact Mass248.16
IUPAC Name3,3-diethoxypropyl 3-methoxy-2-methylpropanoate
SMILESCCOC(CCOC(=O)C(C)COC)OCC
InChIInChI=1S/C12H24O5/c1-5-15-11(16-6-2)7-8-17-12(13)10(3)9-14-4/h10-11H,5-9H2,1-4H3
InChIKeyIUIKHMXJIQRYSZ-UHFFFAOYSA-N
XLogP1.60
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-methoxyethoxy)-2-methylpropanoate
CID 114997793
ethyl (2R)-2-methyl-4-propan-2-yloxybutanoate
CID 134571182
ethyl 3-methoxy-2-methylpropanoate;toluene
CID 175465833
5-bromopentyl 3-methoxy-2-methylpropanoate
CID 174268328
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
3-methoxy-2-methylpropanamide;hydrochloride
CID 88805694
3-methylpentyl 2-methylbutanoate
CID 3019319
propyl 2-methyl-3-propoxypropanoate
CID 54511577
ethyl 2-(methoxymethyl)pentanoate
CID 141084723
4,4-diethoxy-2-methylbutanamide
CID 90312844
1-methoxypropan-2-yl 2-ethoxypropanoate
CID 88537715
2-ethoxy-N-(3-hydroxypropyl)-3-methoxypropanamide
CID 118186338

Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxypropyl 3-methoxy-2-methylpropanoate?
The IUPAC name of 3,3-diethoxypropyl 3-methoxy-2-methylpropanoate (CID 139563558) is 3,3-diethoxypropyl 3-methoxy-2-methylpropanoate.
What is the SMILES notation for 3,3-diethoxypropyl 3-methoxy-2-methylpropanoate?
The canonical SMILES for 3,3-diethoxypropyl 3-methoxy-2-methylpropanoate is CCOC(CCOC(=O)C(C)COC)OCC.
What is the InChIKey of 3,3-diethoxypropyl 3-methoxy-2-methylpropanoate?
The InChIKey is IUIKHMXJIQRYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O5/c1-5-15-11(16-6-2)7-8-17-12(13)10(3)9-14-4/h10-11H,5-9H2,1-4H3.
What are the key properties of 3,3-diethoxypropyl 3-methoxy-2-methylpropanoate?
3,3-diethoxypropyl 3-methoxy-2-methylpropanoate has a molecular weight of 248.32 g/mol, XLogP of 1.60, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxypropyl 3-methoxy-2-methylpropanoate is sourced from PubChem (CID 139563558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).