bis(4-methoxybutyl) 2,3-dimethylbutanedioate

C16H30O6 — CID 101278780

IUPACbis(4-methoxybutyl) 2,3-dimethylbutanedioate
SMILESCOCCCCOC(=O)C(C)C(C)C(=O)OCCCCOC
InChIInChI=1S/C16H30O6/c1-13(15(17)21-11-7-5-9-19-3)14(2)16(18)22-12-8-6-10-20-4/h13-14H,5-12H2,1-4H3
InChIKeyBUSTXXKRVZJIAG-UHFFFAOYSA-N
MW318.41 g/mol
LogP2.20
Rot. Bonds13

About bis(4-methoxybutyl) 2,3-dimethylbutanedioate

bis(4-methoxybutyl) 2,3-dimethylbutanedioate (PubChem CID 101278780) has the molecular formula C16H30O6 and a molecular weight of 318.41 g/mol. Its IUPAC name is bis(4-methoxybutyl) 2,3-dimethylbutanedioate.

Molecular Properties

Compound Namebis(4-methoxybutyl) 2,3-dimethylbutanedioate
PubChem CID101278780
Molecular FormulaC16H30O6
Molecular Weight318.41 g/mol
Exact Mass318.20
IUPAC Namebis(4-methoxybutyl) 2,3-dimethylbutanedioate
SMILESCOCCCCOC(=O)C(C)C(C)C(=O)OCCCCOC
InChIInChI=1S/C16H30O6/c1-13(15(17)21-11-7-5-9-19-3)14(2)16(18)22-12-8-6-10-20-4/h13-14H,5-12H2,1-4H3
InChIKeyBUSTXXKRVZJIAG-UHFFFAOYSA-N
XLogP2.20
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-methoxyhexyl 2-methylpropanoate
CID 135199835
bis(4-methoxybutyl) 3-methylpentanedioate
CID 101278770
3-methoxypropyl 2-sulfanylpropanoate
CID 107018238
3-(2-methoxyethoxy)propyl 3-amino-2-methylbutanoate
CID 103403540
1-O-[3-[(2R,3R)-4-[3-[(2R,3R)-2,3-dihydroxy-4-(3-methoxypropoxy)-4-oxobutanoyl]oxypropoxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropyl] 4-O-(3-methoxypropyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 101011423
bis(4-methoxybutyl) 2-hydroxybutanedioate
CID 139707067
4-methoxybutyl 2-(2-aminoethyl)-3-methylpentanoate
CID 178056368
6-methoxyhexyl 8-methoxyoctyl carbonate
CID 131971124
3-methoxypropyl 2-amino-3-hydroxybutanoate
CID 61277179
2,3-dimethyl-4-oxo-4-pentoxybutanoic acid
CID 23514768
methane;4-methoxybutyl acetate
CID 160669604
5-(2-methoxyethoxycarbonyloxy)pentyl 2-methoxyethyl carbonate
CID 91693764

Frequently Asked Questions

What is the IUPAC name of bis(4-methoxybutyl) 2,3-dimethylbutanedioate?
The IUPAC name of bis(4-methoxybutyl) 2,3-dimethylbutanedioate (CID 101278780) is bis(4-methoxybutyl) 2,3-dimethylbutanedioate.
What is the SMILES notation for bis(4-methoxybutyl) 2,3-dimethylbutanedioate?
The canonical SMILES for bis(4-methoxybutyl) 2,3-dimethylbutanedioate is COCCCCOC(=O)C(C)C(C)C(=O)OCCCCOC.
What is the InChIKey of bis(4-methoxybutyl) 2,3-dimethylbutanedioate?
The InChIKey is BUSTXXKRVZJIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O6/c1-13(15(17)21-11-7-5-9-19-3)14(2)16(18)22-12-8-6-10-20-4/h13-14H,5-12H2,1-4H3.
What are the key properties of bis(4-methoxybutyl) 2,3-dimethylbutanedioate?
bis(4-methoxybutyl) 2,3-dimethylbutanedioate has a molecular weight of 318.41 g/mol, XLogP of 2.20, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methoxybutyl) 2,3-dimethylbutanedioate is sourced from PubChem (CID 101278780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).