dimethyl 2-(4-methylpentyl)-2-(2-methylpropyl)propanedioate

C15H28O4 — CID 139692173

IUPACdimethyl 2-(4-methylpentyl)-2-(2-methylpropyl)propanedioate
SMILESCOC(=O)C(CCCC(C)C)(CC(C)C)C(=O)OC
InChIInChI=1S/C15H28O4/c1-11(2)8-7-9-15(10-12(3)4,13(16)18-5)14(17)19-6/h11-12H,7-10H2,1-6H3
InChIKeyQBWHJJKWBLXAEG-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.19
Rot. Bonds8

About dimethyl 2-(4-methylpentyl)-2-(2-methylpropyl)propanedioate

dimethyl 2-(4-methylpentyl)-2-(2-methylpropyl)propanedioate (PubChem CID 139692173) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is dimethyl 2-(4-methylpentyl)-2-(2-methylpropyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-methylpentyl)-2-(2-methylpropyl)propanedioate
PubChem CID139692173
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Namedimethyl 2-(4-methylpentyl)-2-(2-methylpropyl)propanedioate
SMILESCOC(=O)C(CCCC(C)C)(CC(C)C)C(=O)OC
InChIInChI=1S/C15H28O4/c1-11(2)8-7-9-15(10-12(3)4,13(16)18-5)14(17)19-6/h11-12H,7-10H2,1-6H3
InChIKeyQBWHJJKWBLXAEG-UHFFFAOYSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.19
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-(3-methylbutyl)-2-(4-methylpentyl)propanedioate
CID 139692191
methyl 2-(aminomethyl)-2,6-dimethylheptanoate
CID 106487907
diethyl 2-(2-methylpropyl)-2-pentylpropanedioate
CID 103972771
2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid
CID 103974556
methyl 8-methyl-2-(6-methylheptyl)-2-methylsulfanylnonanoate
CID 21279162
diethyl 2-(5-hydroxypentyl)-2-(2-methylpropyl)propanedioate
CID 103972788
methyl 2-amino-4-methyl-2-(2-methylpropyl)pentanoate
CID 114868075
dimethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride
CID 22364631
methyl 2,2-dimethyl-3-(4-methylpentoxy)propanoate
CID 79623214
2-cyclopentyl-2-methoxycarbonyl-6-methylheptanoic acid
CID 103974712
dimethyl 2,2-di(nonyl)propanedioate
CID 166760695
methyl 2-hydroxy-2-methyl-3-(4-methylpentylamino)propanoate
CID 104644089

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-methylpentyl)-2-(2-methylpropyl)propanedioate?
The IUPAC name of dimethyl 2-(4-methylpentyl)-2-(2-methylpropyl)propanedioate (CID 139692173) is dimethyl 2-(4-methylpentyl)-2-(2-methylpropyl)propanedioate.
What is the SMILES notation for dimethyl 2-(4-methylpentyl)-2-(2-methylpropyl)propanedioate?
The canonical SMILES for dimethyl 2-(4-methylpentyl)-2-(2-methylpropyl)propanedioate is COC(=O)C(CCCC(C)C)(CC(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-(4-methylpentyl)-2-(2-methylpropyl)propanedioate?
The InChIKey is QBWHJJKWBLXAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-11(2)8-7-9-15(10-12(3)4,13(16)18-5)14(17)19-6/h11-12H,7-10H2,1-6H3.
What are the key properties of dimethyl 2-(4-methylpentyl)-2-(2-methylpropyl)propanedioate?
dimethyl 2-(4-methylpentyl)-2-(2-methylpropyl)propanedioate has a molecular weight of 272.38 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-methylpentyl)-2-(2-methylpropyl)propanedioate is sourced from PubChem (CID 139692173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).