bis(2,3-dihydroxybutanedioic acid);heptane-1,2-diol

C15H28O14 — CID 162195278

IUPACbis(2,3-dihydroxybutanedioic acid);heptane-1,2-diol
SMILESCCCCCC(O)CO.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C7H16O2.2C4H6O6/c1-2-3-4-5-7(9)6-8;2*5-1(3(7)8)2(6)4(9)10/h7-9H,2-6H2,1H3;2*1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyZQVWSCKEQIQMQF-UHFFFAOYSA-N
MW432.38 g/mol
LogP-3.33
Rot. Bonds11

About bis(2,3-dihydroxybutanedioic acid);heptane-1,2-diol

bis(2,3-dihydroxybutanedioic acid);heptane-1,2-diol (PubChem CID 162195278) has the molecular formula C15H28O14 and a molecular weight of 432.38 g/mol. Its IUPAC name is bis(2,3-dihydroxybutanedioic acid);heptane-1,2-diol.

Molecular Properties

Compound Namebis(2,3-dihydroxybutanedioic acid);heptane-1,2-diol
PubChem CID162195278
Molecular FormulaC15H28O14
Molecular Weight432.38 g/mol
Exact Mass432.15
IUPAC Namebis(2,3-dihydroxybutanedioic acid);heptane-1,2-diol
SMILESCCCCCC(O)CO.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C7H16O2.2C4H6O6/c1-2-3-4-5-7(9)6-8;2*5-1(3(7)8)2(6)4(9)10/h7-9H,2-6H2,1H3;2*1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyZQVWSCKEQIQMQF-UHFFFAOYSA-N
XLogP-3.33
TPSA270.58 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.38
LogP ≤ 5-3.33
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis(2,3-dihydroxybutanedioic acid);heptane-1,2-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

carbonic acid;octane-1,2-diol
CID 87196944
acetic acid;octane-1,2-diol
CID 71443933
(2R)-nonadecane-1,2-diol
CID 124511707
(2R)-octane-1,2-diol
CID 6994435
(2R)-decane-1,2-diol
CID 10888425
triacontane-1,2-diol
CID 19770548
octane-1,2-diol
CID 159791136
tricosane-1,2-diol
CID 42607324
decane-1,2-diol;decanoic acid
CID 174865520
CID 158891282
CID 158891282
sodium;dodecane-1,2-diol;acetate
CID 87531967
sodium;decane-1,2-diol;acetate
CID 162338833

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dihydroxybutanedioic acid);heptane-1,2-diol?
The IUPAC name of bis(2,3-dihydroxybutanedioic acid);heptane-1,2-diol (CID 162195278) is bis(2,3-dihydroxybutanedioic acid);heptane-1,2-diol.
What is the SMILES notation for bis(2,3-dihydroxybutanedioic acid);heptane-1,2-diol?
The canonical SMILES for bis(2,3-dihydroxybutanedioic acid);heptane-1,2-diol is CCCCCC(O)CO.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of bis(2,3-dihydroxybutanedioic acid);heptane-1,2-diol?
The InChIKey is ZQVWSCKEQIQMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2.2C4H6O6/c1-2-3-4-5-7(9)6-8;2*5-1(3(7)8)2(6)4(9)10/h7-9H,2-6H2,1H3;2*1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of bis(2,3-dihydroxybutanedioic acid);heptane-1,2-diol?
bis(2,3-dihydroxybutanedioic acid);heptane-1,2-diol has a molecular weight of 432.38 g/mol, XLogP of -3.33, 11 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dihydroxybutanedioic acid);heptane-1,2-diol is sourced from PubChem (CID 162195278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).