ethane-1,2-diol;heptanedioic acid

C9H18O6 — CID 130422873

IUPACethane-1,2-diol;heptanedioic acid
SMILESO=C(O)CCCCCC(=O)O.OCCO
InChIInChI=1S/C7H12O4.C2H6O2/c8-6(9)4-2-1-3-5-7(10)11;3-1-2-4/h1-5H2,(H,8,9)(H,10,11);3-4H,1-2H2
InChIKeyIKEMSXPLBICGAJ-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.08
Rot. Bonds7

About ethane-1,2-diol;heptanedioic acid

ethane-1,2-diol;heptanedioic acid (PubChem CID 130422873) has the molecular formula C9H18O6 and a molecular weight of 222.24 g/mol. Its IUPAC name is ethane-1,2-diol;heptanedioic acid.

Molecular Properties

Compound Nameethane-1,2-diol;heptanedioic acid
PubChem CID130422873
Molecular FormulaC9H18O6
Molecular Weight222.24 g/mol
Exact Mass222.11
IUPAC Nameethane-1,2-diol;heptanedioic acid
SMILESO=C(O)CCCCCC(=O)O.OCCO
InChIInChI=1S/C7H12O4.C2H6O2/c8-6(9)4-2-1-3-5-7(10)11;3-1-2-4/h1-5H2,(H,8,9)(H,10,11);3-4H,1-2H2
InChIKeyIKEMSXPLBICGAJ-UHFFFAOYSA-N
XLogP0.08
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane-1,2-diol;heptanedioic 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

ethane-1,2-diol;hexanedioic acid;hexane-1,6-diol
CID 174881937
10-hydroxydecanoic acid
CID 138734563
38-hydroxyoctatriacontanoic acid
CID 18981443
31-hydroxyhentriacontanoic acid
CID 71339995
hexane-1,6-diol;tetradecanedioic acid
CID 158984327
butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)
CID 161164712
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tridecanedioic acid;undecanedioic acid
CID 158333715
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;heptanedioic acid?
The IUPAC name of ethane-1,2-diol;heptanedioic acid (CID 130422873) is ethane-1,2-diol;heptanedioic acid.
What is the SMILES notation for ethane-1,2-diol;heptanedioic acid?
The canonical SMILES for ethane-1,2-diol;heptanedioic acid is O=C(O)CCCCCC(=O)O.OCCO.
What is the InChIKey of ethane-1,2-diol;heptanedioic acid?
The InChIKey is IKEMSXPLBICGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4.C2H6O2/c8-6(9)4-2-1-3-5-7(10)11;3-1-2-4/h1-5H2,(H,8,9)(H,10,11);3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;heptanedioic acid?
ethane-1,2-diol;heptanedioic acid has a molecular weight of 222.24 g/mol, XLogP of 0.08, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;heptanedioic acid is sourced from PubChem (CID 130422873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).