alumane;cyclohexane-1,1-dicarboxylic acid

C8H15AlO4 — CID 175587551

IUPACalumane;cyclohexane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCCCC1.[AlH3]
InChIInChI=1S/C8H12O4.Al.3H/c9-6(10)8(7(11)12)4-2-1-3-5-8;;;;/h1-5H2,(H,9,10)(H,11,12);;;;
InChIKeyYHNNBUDEHZYINV-UHFFFAOYSA-N
MW202.19 g/mol
LogP-0.08
Rot. Bonds2

About alumane;cyclohexane-1,1-dicarboxylic acid

alumane;cyclohexane-1,1-dicarboxylic acid (PubChem CID 175587551) has the molecular formula C8H15AlO4 and a molecular weight of 202.19 g/mol. Its IUPAC name is alumane;cyclohexane-1,1-dicarboxylic acid.

Molecular Properties

Compound Namealumane;cyclohexane-1,1-dicarboxylic acid
PubChem CID175587551
Molecular FormulaC8H15AlO4
Molecular Weight202.19 g/mol
Exact Mass202.08
IUPAC Namealumane;cyclohexane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCCCC1.[AlH3]
InChIInChI=1S/C8H12O4.Al.3H/c9-6(10)8(7(11)12)4-2-1-3-5-8;;;;/h1-5H2,(H,9,10)(H,11,12);;;;
InChIKeyYHNNBUDEHZYINV-UHFFFAOYSA-N
XLogP-0.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 69418768
CID 69418768
cyclohexane-1,1-dicarbaldehyde;cyclohexane-1,1-dicarboxylic acid
CID 175916236
cyclohexane-1,1-dicarboxylic acid;hexanedioic acid
CID 161480417
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Frequently Asked Questions

What is the IUPAC name of alumane;cyclohexane-1,1-dicarboxylic acid?
The IUPAC name of alumane;cyclohexane-1,1-dicarboxylic acid (CID 175587551) is alumane;cyclohexane-1,1-dicarboxylic acid.
What is the SMILES notation for alumane;cyclohexane-1,1-dicarboxylic acid?
The canonical SMILES for alumane;cyclohexane-1,1-dicarboxylic acid is O=C(O)C1(C(=O)O)CCCCC1.[AlH3].
What is the InChIKey of alumane;cyclohexane-1,1-dicarboxylic acid?
The InChIKey is YHNNBUDEHZYINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.Al.3H/c9-6(10)8(7(11)12)4-2-1-3-5-8;;;;/h1-5H2,(H,9,10)(H,11,12);;;;.
What are the key properties of alumane;cyclohexane-1,1-dicarboxylic acid?
alumane;cyclohexane-1,1-dicarboxylic acid has a molecular weight of 202.19 g/mol, XLogP of -0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;cyclohexane-1,1-dicarboxylic acid is sourced from PubChem (CID 175587551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).