diethyl 2-(1-methoxypropyl)-2-methylpropanedioate

C12H22O5 — CID 131855392

IUPACdiethyl 2-(1-methoxypropyl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C(CC)OC
InChIInChI=1S/C12H22O5/c1-6-9(15-5)12(4,10(13)16-7-2)11(14)17-8-3/h9H,6-8H2,1-5H3
InChIKeyJCNICSBRCSTSOD-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.54
Rot. Bonds7

About diethyl 2-(1-methoxypropyl)-2-methylpropanedioate

diethyl 2-(1-methoxypropyl)-2-methylpropanedioate (PubChem CID 131855392) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is diethyl 2-(1-methoxypropyl)-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(1-methoxypropyl)-2-methylpropanedioate
PubChem CID131855392
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Namediethyl 2-(1-methoxypropyl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C(CC)OC
InChIInChI=1S/C12H22O5/c1-6-9(15-5)12(4,10(13)16-7-2)11(14)17-8-3/h9H,6-8H2,1-5H3
InChIKeyJCNICSBRCSTSOD-UHFFFAOYSA-N
XLogP1.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3S)-2-bromo-3-methoxy-2-methylpentanoate
CID 102110965
diethyl 2,2-ditert-butylpropanedioate
CID 141391919
ethyl 2-acetyl-3-methoxy-2-methylpent-4-enoate
CID 24977962
ethyl 4-methoxy-2,2-dimethyl-3-oxopentanoate
CID 79616726
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl (2S,3R)-3-iodo-2-methoxy-2-methylpentanoate
CID 11779530
ethyl 2,3-dibromo-3-hydroxy-2-methylpropanoate
CID 175032866
ethyl (2S)-2-[(1S)-1-methoxyethyl]-2-methylpent-4-enoate
CID 101058403
2-ethoxycarbonyl-2,3-dimethylhexanoic acid
CID 107889825
diethyl 2-(1-bromo-3-oxopropan-2-yl)-2-methylpropanedioate
CID 10968870
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1-methoxypropyl)-2-methylpropanedioate?
The IUPAC name of diethyl 2-(1-methoxypropyl)-2-methylpropanedioate (CID 131855392) is diethyl 2-(1-methoxypropyl)-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-(1-methoxypropyl)-2-methylpropanedioate?
The canonical SMILES for diethyl 2-(1-methoxypropyl)-2-methylpropanedioate is CCOC(=O)C(C)(C(=O)OCC)C(CC)OC.
What is the InChIKey of diethyl 2-(1-methoxypropyl)-2-methylpropanedioate?
The InChIKey is JCNICSBRCSTSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-6-9(15-5)12(4,10(13)16-7-2)11(14)17-8-3/h9H,6-8H2,1-5H3.
What are the key properties of diethyl 2-(1-methoxypropyl)-2-methylpropanedioate?
diethyl 2-(1-methoxypropyl)-2-methylpropanedioate has a molecular weight of 246.30 g/mol, XLogP of 1.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-methoxypropyl)-2-methylpropanedioate is sourced from PubChem (CID 131855392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).