dimethyl 2-methyl-2-propylpropanedioate

C9H16O4 — CID 13460036

IUPACdimethyl 2-methyl-2-propylpropanedioate
SMILESCCCC(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H16O4/c1-5-6-9(2,7(10)12-3)8(11)13-4/h5-6H2,1-4H3
InChIKeySAMDDFSEIHPCID-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.14
Rot. Bonds4

About dimethyl 2-methyl-2-propylpropanedioate

dimethyl 2-methyl-2-propylpropanedioate (PubChem CID 13460036) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is dimethyl 2-methyl-2-propylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-methyl-2-propylpropanedioate
PubChem CID13460036
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namedimethyl 2-methyl-2-propylpropanedioate
SMILESCCCC(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H16O4/c1-5-6-9(2,7(10)12-3)8(11)13-4/h5-6H2,1-4H3
InChIKeySAMDDFSEIHPCID-UHFFFAOYSA-N
XLogP1.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl pivaloylacetate
CID 99597
Diethyl diethylmalonate
CID 66165
Diethyl 1,1-cyclobutanedicarboxylate
CID 77410
Diethyl dipropylmalonate
CID 80168
Diethyl butylmethylmalonate
CID 41326
Diethyl isobutylmalonate
CID 25047
Ethyl pivaloylacetate
CID 86950
Dimethyl diethylmalonate
CID 117935
Diethyl sec-butylethylmalonate
CID 78939
Diethyl propylmalonate
CID 16552
Dimethyl isobutylmalonate
CID 170218
1,1-Dimethyl 2-methylcyclopropane-1,1-dicarboxylate
CID 13416311

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-2-propylpropanedioate?
The IUPAC name of dimethyl 2-methyl-2-propylpropanedioate (CID 13460036) is dimethyl 2-methyl-2-propylpropanedioate.
What is the SMILES notation for dimethyl 2-methyl-2-propylpropanedioate?
The canonical SMILES for dimethyl 2-methyl-2-propylpropanedioate is CCCC(C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-methyl-2-propylpropanedioate?
The InChIKey is SAMDDFSEIHPCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-5-6-9(2,7(10)12-3)8(11)13-4/h5-6H2,1-4H3.
What are the key properties of dimethyl 2-methyl-2-propylpropanedioate?
dimethyl 2-methyl-2-propylpropanedioate has a molecular weight of 188.22 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-2-propylpropanedioate is sourced from PubChem (CID 13460036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).