alumane;4-methylbenzoic acid

C8H11AlO2 — CID 173230362

IUPACalumane;4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1.[AlH3]
InChIInChI=1S/C8H8O2.Al.3H/c1-6-2-4-7(5-3-6)8(9)10;;;;/h2-5H,1H3,(H,9,10);;;;
InChIKeyNDVWYNRWKRGUNR-UHFFFAOYSA-N
MW166.16 g/mol
LogP0.51
Rot. Bonds1

About alumane;4-methylbenzoic acid

alumane;4-methylbenzoic acid (PubChem CID 173230362) has the molecular formula C8H11AlO2 and a molecular weight of 166.16 g/mol. Its IUPAC name is alumane;4-methylbenzoic acid.

Molecular Properties

Compound Namealumane;4-methylbenzoic acid
PubChem CID173230362
Molecular FormulaC8H11AlO2
Molecular Weight166.16 g/mol
Exact Mass166.06
IUPAC Namealumane;4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1.[AlH3]
InChIInChI=1S/C8H8O2.Al.3H/c1-6-2-4-7(5-3-6)8(9)10;;;;/h2-5H,1H3,(H,9,10);;;;
InChIKeyNDVWYNRWKRGUNR-UHFFFAOYSA-N
XLogP0.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.16
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of alumane;4-methylbenzoic acid?
The IUPAC name of alumane;4-methylbenzoic acid (CID 173230362) is alumane;4-methylbenzoic acid.
What is the SMILES notation for alumane;4-methylbenzoic acid?
The canonical SMILES for alumane;4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1.[AlH3].
What is the InChIKey of alumane;4-methylbenzoic acid?
The InChIKey is NDVWYNRWKRGUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.Al.3H/c1-6-2-4-7(5-3-6)8(9)10;;;;/h2-5H,1H3,(H,9,10);;;;.
What are the key properties of alumane;4-methylbenzoic acid?
alumane;4-methylbenzoic acid has a molecular weight of 166.16 g/mol, XLogP of 0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;4-methylbenzoic acid is sourced from PubChem (CID 173230362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).