butanedioic acid;butane-1,4-diol;pentane-1,1-diol

C13H28O8 — CID 158790741

IUPACbutanedioic acid;butane-1,4-diol;pentane-1,1-diol
SMILESCCCCC(O)O.O=C(O)CCC(=O)O.OCCCCO
InChIInChI=1S/C5H12O2.C4H6O4.C4H10O2/c1-2-3-4-5(6)7;5-3(6)1-2-4(7)8;5-3-1-2-4-6/h5-7H,2-4H2,1H3;1-2H2,(H,5,6)(H,7,8);5-6H,1-4H2
InChIKeyISFZLAITZDGAHS-UHFFFAOYSA-N
MW312.36 g/mol
LogP0.17
Rot. Bonds9

About butanedioic acid;butane-1,4-diol;pentane-1,1-diol

butanedioic acid;butane-1,4-diol;pentane-1,1-diol (PubChem CID 158790741) has the molecular formula C13H28O8 and a molecular weight of 312.36 g/mol. Its IUPAC name is butanedioic acid;butane-1,4-diol;pentane-1,1-diol.

Molecular Properties

Compound Namebutanedioic acid;butane-1,4-diol;pentane-1,1-diol
PubChem CID158790741
Molecular FormulaC13H28O8
Molecular Weight312.36 g/mol
Exact Mass312.18
IUPAC Namebutanedioic acid;butane-1,4-diol;pentane-1,1-diol
SMILESCCCCC(O)O.O=C(O)CCC(=O)O.OCCCCO
InChIInChI=1S/C5H12O2.C4H6O4.C4H10O2/c1-2-3-4-5(6)7;5-3(6)1-2-4(7)8;5-3-1-2-4-6/h5-7H,2-4H2,1H3;1-2H2,(H,5,6)(H,7,8);5-6H,1-4H2
InChIKeyISFZLAITZDGAHS-UHFFFAOYSA-N
XLogP0.17
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.36
LogP ≤ 50.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butanedioic acid;butane-1,4-diol;pentane-1,1-diol 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

butanedioic acid;octadecan-1-ol
CID 174509049
butane-1,1-diol;ethane-1,2-diol;hexanedioic acid;hexane-1,1-diol
CID 175065137
dodecane-1,1-diol;hexanedioic acid
CID 160695318
hexane-1,1-diol;tetradecanedioic acid
CID 175798727
decanedioic acid;tetradecane-1,1-diol
CID 175902897
dodecane-1,1-diol;bis(dodecanoic acid)
CID 121388000
butane-1,4-diol;butanoic acid
CID 86642179
hexane-1,5-diol;pentane-1,1-diol
CID 159179740
bis(heptanoic acid);hexane-1,5-diol
CID 87588031
heptanoic acid;bis(octadecan-1-ol);octanoic acid
CID 175488622
dodecanoic acid;hexadecan-1-ol;octadecane
CID 175592035
dodecane-1,12-diol;dodecanoic acid
CID 87364102

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;butane-1,4-diol;pentane-1,1-diol?
The IUPAC name of butanedioic acid;butane-1,4-diol;pentane-1,1-diol (CID 158790741) is butanedioic acid;butane-1,4-diol;pentane-1,1-diol.
What is the SMILES notation for butanedioic acid;butane-1,4-diol;pentane-1,1-diol?
The canonical SMILES for butanedioic acid;butane-1,4-diol;pentane-1,1-diol is CCCCC(O)O.O=C(O)CCC(=O)O.OCCCCO.
What is the InChIKey of butanedioic acid;butane-1,4-diol;pentane-1,1-diol?
The InChIKey is ISFZLAITZDGAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.C4H6O4.C4H10O2/c1-2-3-4-5(6)7;5-3(6)1-2-4(7)8;5-3-1-2-4-6/h5-7H,2-4H2,1H3;1-2H2,(H,5,6)(H,7,8);5-6H,1-4H2.
What are the key properties of butanedioic acid;butane-1,4-diol;pentane-1,1-diol?
butanedioic acid;butane-1,4-diol;pentane-1,1-diol has a molecular weight of 312.36 g/mol, XLogP of 0.17, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;butane-1,4-diol;pentane-1,1-diol is sourced from PubChem (CID 158790741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).