bis(4-methoxybutyl) 2-hydroxybutanedioate

C14H26O7 — CID 139707067

IUPACbis(4-methoxybutyl) 2-hydroxybutanedioate
SMILESCOCCCCOC(=O)CC(O)C(=O)OCCCCOC
InChIInChI=1S/C14H26O7/c1-18-7-3-5-9-20-13(16)11-12(15)14(17)21-10-6-4-8-19-2/h12,15H,3-11H2,1-2H3
InChIKeyUCXFCUMCALCUBS-UHFFFAOYSA-N
MW306.35 g/mol
LogP0.68
Rot. Bonds13

About bis(4-methoxybutyl) 2-hydroxybutanedioate

bis(4-methoxybutyl) 2-hydroxybutanedioate (PubChem CID 139707067) has the molecular formula C14H26O7 and a molecular weight of 306.35 g/mol. Its IUPAC name is bis(4-methoxybutyl) 2-hydroxybutanedioate.

Molecular Properties

Compound Namebis(4-methoxybutyl) 2-hydroxybutanedioate
PubChem CID139707067
Molecular FormulaC14H26O7
Molecular Weight306.35 g/mol
Exact Mass306.17
IUPAC Namebis(4-methoxybutyl) 2-hydroxybutanedioate
SMILESCOCCCCOC(=O)CC(O)C(=O)OCCCCOC
InChIInChI=1S/C14H26O7/c1-18-7-3-5-9-20-13(16)11-12(15)14(17)21-10-6-4-8-19-2/h12,15H,3-11H2,1-2H3
InChIKeyUCXFCUMCALCUBS-UHFFFAOYSA-N
XLogP0.68
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(4-methoxybutyl) 3-methylpentanedioate
CID 101278770
bis(7-methyloctyl) 2-hydroxybutanedioate
CID 89400696
1-O-ethyl 4-O-octyl 2-hydroxybutanedioate
CID 87357660
bis(4-methoxybutyl) 2,3-dimethylbutanedioate
CID 101278780
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
6-methoxyhexyl 2-methylpropanoate
CID 135199835
bis(3-methylbutyl) 2-hydroxybutanedioate
CID 10308226
3-methoxypropyl 3-methylpentanoate
CID 87360755
2-methoxyethyl 5-methoxypentanoate
CID 58454735
2-methoxyethyl 3-amino-2-hydroxypropanoate
CID 66165602
bis[(3S)-3-aminobutyl] 2-hydroxybutanedioate
CID 175257594
6-methoxyhexyl 8-methoxyoctyl carbonate
CID 131971124

Frequently Asked Questions

What is the IUPAC name of bis(4-methoxybutyl) 2-hydroxybutanedioate?
The IUPAC name of bis(4-methoxybutyl) 2-hydroxybutanedioate (CID 139707067) is bis(4-methoxybutyl) 2-hydroxybutanedioate.
What is the SMILES notation for bis(4-methoxybutyl) 2-hydroxybutanedioate?
The canonical SMILES for bis(4-methoxybutyl) 2-hydroxybutanedioate is COCCCCOC(=O)CC(O)C(=O)OCCCCOC.
What is the InChIKey of bis(4-methoxybutyl) 2-hydroxybutanedioate?
The InChIKey is UCXFCUMCALCUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O7/c1-18-7-3-5-9-20-13(16)11-12(15)14(17)21-10-6-4-8-19-2/h12,15H,3-11H2,1-2H3.
What are the key properties of bis(4-methoxybutyl) 2-hydroxybutanedioate?
bis(4-methoxybutyl) 2-hydroxybutanedioate has a molecular weight of 306.35 g/mol, XLogP of 0.68, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methoxybutyl) 2-hydroxybutanedioate is sourced from PubChem (CID 139707067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).