dimethyl 2-(3-methylbutyl)-2-(4-methylpentyl)propanedioate

C16H30O4 — CID 139692191

IUPACdimethyl 2-(3-methylbutyl)-2-(4-methylpentyl)propanedioate
SMILESCOC(=O)C(CCCC(C)C)(CCC(C)C)C(=O)OC
InChIInChI=1S/C16H30O4/c1-12(2)8-7-10-16(14(17)19-5,15(18)20-6)11-9-13(3)4/h12-13H,7-11H2,1-6H3
InChIKeyMCGYAADWNKPOGS-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.58
Rot. Bonds9

About dimethyl 2-(3-methylbutyl)-2-(4-methylpentyl)propanedioate

dimethyl 2-(3-methylbutyl)-2-(4-methylpentyl)propanedioate (PubChem CID 139692191) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is dimethyl 2-(3-methylbutyl)-2-(4-methylpentyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-methylbutyl)-2-(4-methylpentyl)propanedioate
PubChem CID139692191
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Namedimethyl 2-(3-methylbutyl)-2-(4-methylpentyl)propanedioate
SMILESCOC(=O)C(CCCC(C)C)(CCC(C)C)C(=O)OC
InChIInChI=1S/C16H30O4/c1-12(2)8-7-10-16(14(17)19-5,15(18)20-6)11-9-13(3)4/h12-13H,7-11H2,1-6H3
InChIKeyMCGYAADWNKPOGS-UHFFFAOYSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.58
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

dimethyl 2-(4-methylpentyl)-2-(2-methylpropyl)propanedioate
CID 139692173
methyl 2-(aminomethyl)-2,6-dimethylheptanoate
CID 106487907
dimethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride
CID 22364631
dimethyl 2,2-di(nonyl)propanedioate
CID 166760695
bis(2-methylpropyl) 2-hexyl-2-(3-methylbutyl)propanedioate
CID 141386018
ethyl 2-(hydroxycarbamoyl)-5-methyl-2-(3-methylbutyl)hexanoate
CID 139661267
2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid
CID 103974556
methyl 8-methyl-2-(6-methylheptyl)-2-methylsulfanylnonanoate
CID 21279162
methyl 2,2-dimethyl-3-(4-methylpentoxy)propanoate
CID 79623214
2-cyclopentyl-2-methoxycarbonyl-6-methylheptanoic acid
CID 103974712
dimethyl 2-cyclopentyl-2-(3-methylbutyl)propanedioate
CID 113360294
2-ethyl-2-(3-methylbutyl)propanedioyl dichloride
CID 22147568

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-methylbutyl)-2-(4-methylpentyl)propanedioate?
The IUPAC name of dimethyl 2-(3-methylbutyl)-2-(4-methylpentyl)propanedioate (CID 139692191) is dimethyl 2-(3-methylbutyl)-2-(4-methylpentyl)propanedioate.
What is the SMILES notation for dimethyl 2-(3-methylbutyl)-2-(4-methylpentyl)propanedioate?
The canonical SMILES for dimethyl 2-(3-methylbutyl)-2-(4-methylpentyl)propanedioate is COC(=O)C(CCCC(C)C)(CCC(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-(3-methylbutyl)-2-(4-methylpentyl)propanedioate?
The InChIKey is MCGYAADWNKPOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-12(2)8-7-10-16(14(17)19-5,15(18)20-6)11-9-13(3)4/h12-13H,7-11H2,1-6H3.
What are the key properties of dimethyl 2-(3-methylbutyl)-2-(4-methylpentyl)propanedioate?
dimethyl 2-(3-methylbutyl)-2-(4-methylpentyl)propanedioate has a molecular weight of 286.41 g/mol, XLogP of 3.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-methylbutyl)-2-(4-methylpentyl)propanedioate is sourced from PubChem (CID 139692191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).