alumane;carboxy 4-tert-butylbenzoate

C12H17AlO4 — CID 174594858

IUPACalumane;carboxy 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OC(=O)O)cc1.[AlH3]
InChIInChI=1S/C12H14O4.Al.3H/c1-12(2,3)9-6-4-8(5-7-9)10(13)16-11(14)15;;;;/h4-7H,1-3H3,(H,14,15);;;;
InChIKeyZBWLAMDHMNMXIV-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.63
Rot. Bonds1

About alumane;carboxy 4-tert-butylbenzoate

alumane;carboxy 4-tert-butylbenzoate (PubChem CID 174594858) has the molecular formula C12H17AlO4 and a molecular weight of 252.25 g/mol. Its IUPAC name is alumane;carboxy 4-tert-butylbenzoate.

Molecular Properties

Compound Namealumane;carboxy 4-tert-butylbenzoate
PubChem CID174594858
Molecular FormulaC12H17AlO4
Molecular Weight252.25 g/mol
Exact Mass252.09
IUPAC Namealumane;carboxy 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OC(=O)O)cc1.[AlH3]
InChIInChI=1S/C12H14O4.Al.3H/c1-12(2,3)9-6-4-8(5-7-9)10(13)16-11(14)15;;;;/h4-7H,1-3H3,(H,14,15);;;;
InChIKeyZBWLAMDHMNMXIV-UHFFFAOYSA-N
XLogP1.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 175176965
CID 175176965
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
4-tert-butylbenzoic acid;copper
CID 67780260
phenyl 4-tert-butylbenzoate
CID 733785
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
(4-tert-butylbenzoyl) 2-methylbenzoate
CID 175426227
phosphono 4-tert-butylbenzenecarboperoxoate
CID 162716702
diphenylphosphoryl 4-tert-butylbenzoate
CID 150039694
methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate
CID 134274011
amino 4-[[(4-tert-butylbenzoyl)amino]carbamoyl]benzoate
CID 163742908
benzoyl 3-tert-butylbenzoate
CID 174291385

Frequently Asked Questions

What is the IUPAC name of alumane;carboxy 4-tert-butylbenzoate?
The IUPAC name of alumane;carboxy 4-tert-butylbenzoate (CID 174594858) is alumane;carboxy 4-tert-butylbenzoate.
What is the SMILES notation for alumane;carboxy 4-tert-butylbenzoate?
The canonical SMILES for alumane;carboxy 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OC(=O)O)cc1.[AlH3].
What is the InChIKey of alumane;carboxy 4-tert-butylbenzoate?
The InChIKey is ZBWLAMDHMNMXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4.Al.3H/c1-12(2,3)9-6-4-8(5-7-9)10(13)16-11(14)15;;;;/h4-7H,1-3H3,(H,14,15);;;;.
What are the key properties of alumane;carboxy 4-tert-butylbenzoate?
alumane;carboxy 4-tert-butylbenzoate has a molecular weight of 252.25 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;carboxy 4-tert-butylbenzoate is sourced from PubChem (CID 174594858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).