bis(bis(1,4-dihydroxybutyl) butanedioate);decanedioic acid

C34H62O20 — CID 175347428

IUPACbis(bis(1,4-dihydroxybutyl) butanedioate);decanedioic acid
SMILESO=C(CCC(=O)OC(O)CCCO)OC(O)CCCO.O=C(CCC(=O)OC(O)CCCO)OC(O)CCCO.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/2C12H22O8.C10H18O4/c2*13-7-1-3-9(15)19-11(17)5-6-12(18)20-10(16)4-2-8-14;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h2*9-10,13-16H,1-8H2;1-8H2,(H,11,12)(H,13,14)
InChIKeyBOKPOMIZXIUUHK-UHFFFAOYSA-N
MW790.85 g/mol
LogP0.35
Rot. Bonds31

About bis(bis(1,4-dihydroxybutyl) butanedioate);decanedioic acid

bis(bis(1,4-dihydroxybutyl) butanedioate);decanedioic acid (PubChem CID 175347428) has the molecular formula C34H62O20 and a molecular weight of 790.85 g/mol. Its IUPAC name is bis(bis(1,4-dihydroxybutyl) butanedioate);decanedioic acid.

Molecular Properties

Compound Namebis(bis(1,4-dihydroxybutyl) butanedioate);decanedioic acid
PubChem CID175347428
Molecular FormulaC34H62O20
Molecular Weight790.85 g/mol
Exact Mass790.38
IUPAC Namebis(bis(1,4-dihydroxybutyl) butanedioate);decanedioic acid
SMILESO=C(CCC(=O)OC(O)CCCO)OC(O)CCCO.O=C(CCC(=O)OC(O)CCCO)OC(O)CCCO.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/2C12H22O8.C10H18O4/c2*13-7-1-3-9(15)19-11(17)5-6-12(18)20-10(16)4-2-8-14;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h2*9-10,13-16H,1-8H2;1-8H2,(H,11,12)(H,13,14)
InChIKeyBOKPOMIZXIUUHK-UHFFFAOYSA-N
XLogP0.35
TPSA341.64 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.85
LogP ≤ 50.35
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze bis(bis(1,4-dihydroxybutyl) butanedioate);decanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hydroxybutyl 6-hydroxyhexanoate
CID 87263583
6-[4-(1,4-dihydroxybutoxycarbonyl)benzoyl]oxy-6-oxohexanoic acid
CID 174534732
4-oxo-4-(1,3,6-trihydroxyhexan-2-yloxy)butanoic acid
CID 118572704
1-O-(1,4-dihydroxybutyl) 6-O-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] hexanedioate
CID 134284088
(9S)-9,18-dihydroxyoctadecanoic acid
CID 163000133
(9R,10R)-9,10,16-trihydroxyhexadecanoic acid
CID 7060884
(9S,10S)-9,10,16-trihydroxyhexadecanoic acid
CID 7269318
38-hydroxyoctatriacontanoic acid
CID 18981443
hexane-1,6-diol;tetradecanedioic acid
CID 158984327
10-hydroxydecanoic acid
CID 138734563
31-hydroxyhentriacontanoic acid
CID 71339995
butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)
CID 161164712

Frequently Asked Questions

What is the IUPAC name of bis(bis(1,4-dihydroxybutyl) butanedioate);decanedioic acid?
The IUPAC name of bis(bis(1,4-dihydroxybutyl) butanedioate);decanedioic acid (CID 175347428) is bis(bis(1,4-dihydroxybutyl) butanedioate);decanedioic acid.
What is the SMILES notation for bis(bis(1,4-dihydroxybutyl) butanedioate);decanedioic acid?
The canonical SMILES for bis(bis(1,4-dihydroxybutyl) butanedioate);decanedioic acid is O=C(CCC(=O)OC(O)CCCO)OC(O)CCCO.O=C(CCC(=O)OC(O)CCCO)OC(O)CCCO.O=C(O)CCCCCCCCC(=O)O.
What is the InChIKey of bis(bis(1,4-dihydroxybutyl) butanedioate);decanedioic acid?
The InChIKey is BOKPOMIZXIUUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H22O8.C10H18O4/c2*13-7-1-3-9(15)19-11(17)5-6-12(18)20-10(16)4-2-8-14;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h2*9-10,13-16H,1-8H2;1-8H2,(H,11,12)(H,13,14).
What are the key properties of bis(bis(1,4-dihydroxybutyl) butanedioate);decanedioic acid?
bis(bis(1,4-dihydroxybutyl) butanedioate);decanedioic acid has a molecular weight of 790.85 g/mol, XLogP of 0.35, 31 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(1,4-dihydroxybutyl) butanedioate);decanedioic acid is sourced from PubChem (CID 175347428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).