heptane-1,7-diol;oxalic acid

C9H18O6 — CID 175705321

IUPACheptane-1,7-diol;oxalic acid
SMILESO=C(O)C(=O)O.OCCCCCCCO
InChIInChI=1S/C7H16O2.C2H2O4/c8-6-4-2-1-3-5-7-9;3-1(4)2(5)6/h8-9H,1-7H2;(H,3,4)(H,5,6)
InChIKeyRBLMTKDNXWKLGO-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.08
Rot. Bonds6

About heptane-1,7-diol;oxalic acid

heptane-1,7-diol;oxalic acid (PubChem CID 175705321) has the molecular formula C9H18O6 and a molecular weight of 222.24 g/mol. Its IUPAC name is heptane-1,7-diol;oxalic acid.

Molecular Properties

Compound Nameheptane-1,7-diol;oxalic acid
PubChem CID175705321
Molecular FormulaC9H18O6
Molecular Weight222.24 g/mol
Exact Mass222.11
IUPAC Nameheptane-1,7-diol;oxalic acid
SMILESO=C(O)C(=O)O.OCCCCCCCO
InChIInChI=1S/C7H16O2.C2H2O4/c8-6-4-2-1-3-5-7-9;3-1(4)2(5)6/h8-9H,1-7H2;(H,3,4)(H,5,6)
InChIKeyRBLMTKDNXWKLGO-UHFFFAOYSA-N
XLogP0.08
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
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'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 175517734
carbonic acid;decane-1,10-diol
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ethane-1,2-diol;oxalic acid
CID 87112589
pentadecane-1,15-diol
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hexane-1,6-diol;octane-1,8-diol
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trioctacontane-1,83-diol
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heptane-1,7-diol;nonane-1,9-diol
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tris(docosane-1,22-diol);octakis(heptadecane-1,17-diol)
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dodecane-1,12-diol;tridecane-1,13-diol
CID 87338508
bis(2-methylprop-2-enoic acid);octane-1,8-diol
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CID 53446623

Frequently Asked Questions

What is the IUPAC name of heptane-1,7-diol;oxalic acid?
The IUPAC name of heptane-1,7-diol;oxalic acid (CID 175705321) is heptane-1,7-diol;oxalic acid.
What is the SMILES notation for heptane-1,7-diol;oxalic acid?
The canonical SMILES for heptane-1,7-diol;oxalic acid is O=C(O)C(=O)O.OCCCCCCCO.
What is the InChIKey of heptane-1,7-diol;oxalic acid?
The InChIKey is RBLMTKDNXWKLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2.C2H2O4/c8-6-4-2-1-3-5-7-9;3-1(4)2(5)6/h8-9H,1-7H2;(H,3,4)(H,5,6).
What are the key properties of heptane-1,7-diol;oxalic acid?
heptane-1,7-diol;oxalic acid has a molecular weight of 222.24 g/mol, XLogP of 0.08, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptane-1,7-diol;oxalic acid is sourced from PubChem (CID 175705321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).