bis(3-methoxybutyl) 2,2-dimethylpropanedioate

C15H28O6 — CID 101278725

IUPACbis(3-methoxybutyl) 2,2-dimethylpropanedioate
SMILESCOC(C)CCOC(=O)C(C)(C)C(=O)OCCC(C)OC
InChIInChI=1S/C15H28O6/c1-11(18-5)7-9-20-13(16)15(3,4)14(17)21-10-8-12(2)19-6/h11-12H,7-10H2,1-6H3
InChIKeyQYQJBDKNWSPVMI-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.95
Rot. Bonds10

About bis(3-methoxybutyl) 2,2-dimethylpropanedioate

bis(3-methoxybutyl) 2,2-dimethylpropanedioate (PubChem CID 101278725) has the molecular formula C15H28O6 and a molecular weight of 304.38 g/mol. Its IUPAC name is bis(3-methoxybutyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Namebis(3-methoxybutyl) 2,2-dimethylpropanedioate
PubChem CID101278725
Molecular FormulaC15H28O6
Molecular Weight304.38 g/mol
Exact Mass304.19
IUPAC Namebis(3-methoxybutyl) 2,2-dimethylpropanedioate
SMILESCOC(C)CCOC(=O)C(C)(C)C(=O)OCCC(C)OC
InChIInChI=1S/C15H28O6/c1-11(18-5)7-9-20-13(16)15(3,4)14(17)21-10-8-12(2)19-6/h11-12H,7-10H2,1-6H3
InChIKeyQYQJBDKNWSPVMI-UHFFFAOYSA-N
XLogP1.95
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-acetoxy-2-methylbutyrate
CID 263620
Butyl ethyl malonate
CID 5140436
Diethyl dimethylmalonate
CID 15382
Diisopropyl malonate
CID 83223
Triethyl methanetricarboxylate
CID 80471
tert-Butyl ethyl malonate
CID 96345
Dipropyl Malonate
CID 517959
Ethyl DL-3-Acetoxybutyrate
CID 537574
Propanedioic acid, dibutyl ester
CID 136925
Diethyl ethylmethylmalonate
CID 16293
Malonic acid, di-sec-butyl ester
CID 94427
Propanedioic acid, methyl-, dibutyl ester
CID 568241

Frequently Asked Questions

What is the IUPAC name of bis(3-methoxybutyl) 2,2-dimethylpropanedioate?
The IUPAC name of bis(3-methoxybutyl) 2,2-dimethylpropanedioate (CID 101278725) is bis(3-methoxybutyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for bis(3-methoxybutyl) 2,2-dimethylpropanedioate?
The canonical SMILES for bis(3-methoxybutyl) 2,2-dimethylpropanedioate is COC(C)CCOC(=O)C(C)(C)C(=O)OCCC(C)OC.
What is the InChIKey of bis(3-methoxybutyl) 2,2-dimethylpropanedioate?
The InChIKey is QYQJBDKNWSPVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O6/c1-11(18-5)7-9-20-13(16)15(3,4)14(17)21-10-8-12(2)19-6/h11-12H,7-10H2,1-6H3.
What are the key properties of bis(3-methoxybutyl) 2,2-dimethylpropanedioate?
bis(3-methoxybutyl) 2,2-dimethylpropanedioate has a molecular weight of 304.38 g/mol, XLogP of 1.95, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methoxybutyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 101278725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).