4-alumanyl-4-(cyclopropylmethoxy)-1-methylidenealumanylcyclohexane-1-carboxylic acid

C12H20Al2O3 — CID 163985917

IUPAC4-alumanyl-4-(cyclopropylmethoxy)-1-methylidenealumanylcyclohexane-1-carboxylic acid
SMILESC=[Al]C1(C(=O)O)CCC([AlH2])(OCC2CC2)CC1
InChIInChI=1S/C11H16O3.CH2.2Al.2H/c12-11(13)9-3-5-10(6-4-9)14-7-8-1-2-8;;;;;/h8H,1-7H2,(H,12,13);1H2;;;;
InChIKeyTWHVAPDUBSJYIV-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.70
Rot. Bonds5

About 4-alumanyl-4-(cyclopropylmethoxy)-1-methylidenealumanylcyclohexane-1-carboxylic acid

4-alumanyl-4-(cyclopropylmethoxy)-1-methylidenealumanylcyclohexane-1-carboxylic acid (PubChem CID 163985917) has the molecular formula C12H20Al2O3 and a molecular weight of 266.25 g/mol. Its IUPAC name is 4-alumanyl-4-(cyclopropylmethoxy)-1-methylidenealumanylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-alumanyl-4-(cyclopropylmethoxy)-1-methylidenealumanylcyclohexane-1-carboxylic acid
PubChem CID163985917
Molecular FormulaC12H20Al2O3
Molecular Weight266.25 g/mol
Exact Mass266.10
IUPAC Name4-alumanyl-4-(cyclopropylmethoxy)-1-methylidenealumanylcyclohexane-1-carboxylic acid
SMILESC=[Al]C1(C(=O)O)CCC([AlH2])(OCC2CC2)CC1
InChIInChI=1S/C11H16O3.CH2.2Al.2H/c12-11(13)9-3-5-10(6-4-9)14-7-8-1-2-8;;;;;/h8H,1-7H2,(H,12,13);1H2;;;;
InChIKeyTWHVAPDUBSJYIV-UHFFFAOYSA-N
XLogP0.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-alumanyl-4-(cyclopropylmethoxy)-1-methylidenealumanylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-alumanyl-4-(cyclopropylmethoxy)-1-methylidenealumanylcyclohexane-1-carboxylic acid (CID 163985917) is 4-alumanyl-4-(cyclopropylmethoxy)-1-methylidenealumanylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-alumanyl-4-(cyclopropylmethoxy)-1-methylidenealumanylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-alumanyl-4-(cyclopropylmethoxy)-1-methylidenealumanylcyclohexane-1-carboxylic acid is C=[Al]C1(C(=O)O)CCC([AlH2])(OCC2CC2)CC1.
What is the InChIKey of 4-alumanyl-4-(cyclopropylmethoxy)-1-methylidenealumanylcyclohexane-1-carboxylic acid?
The InChIKey is TWHVAPDUBSJYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3.CH2.2Al.2H/c12-11(13)9-3-5-10(6-4-9)14-7-8-1-2-8;;;;;/h8H,1-7H2,(H,12,13);1H2;;;;.
What are the key properties of 4-alumanyl-4-(cyclopropylmethoxy)-1-methylidenealumanylcyclohexane-1-carboxylic acid?
4-alumanyl-4-(cyclopropylmethoxy)-1-methylidenealumanylcyclohexane-1-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-alumanyl-4-(cyclopropylmethoxy)-1-methylidenealumanylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 163985917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).