carbanide;gold(3+);2-(2-methylpropoxy)benzene-4-ide-1-carbaldehyde

C13H19AuO2 — CID 175700713

IUPACcarbanide;gold(3+);2-(2-methylpropoxy)benzene-4-ide-1-carbaldehyde
SMILESCC(C)COc1c[c-]ccc1C=O.[Au+3].[CH3-].[CH3-]
InChIInChI=1S/C11H13O2.2CH3.Au/c1-9(2)8-13-11-6-4-3-5-10(11)7-12;;;/h3,5-7,9H,8H2,1-2H3;2*1H3;/q3*-1;+3
InChIKeyGCJJUKDUBBQWPS-UHFFFAOYSA-N
MW404.26 g/mol
LogP3.23
Rot. Bonds4

About carbanide;gold(3+);2-(2-methylpropoxy)benzene-4-ide-1-carbaldehyde

carbanide;gold(3+);2-(2-methylpropoxy)benzene-4-ide-1-carbaldehyde (PubChem CID 175700713) has the molecular formula C13H19AuO2 and a molecular weight of 404.26 g/mol. Its IUPAC name is carbanide;gold(3+);2-(2-methylpropoxy)benzene-4-ide-1-carbaldehyde.

Molecular Properties

Compound Namecarbanide;gold(3+);2-(2-methylpropoxy)benzene-4-ide-1-carbaldehyde
PubChem CID175700713
Molecular FormulaC13H19AuO2
Molecular Weight404.26 g/mol
Exact Mass404.11
IUPAC Namecarbanide;gold(3+);2-(2-methylpropoxy)benzene-4-ide-1-carbaldehyde
SMILESCC(C)COc1c[c-]ccc1C=O.[Au+3].[CH3-].[CH3-]
InChIInChI=1S/C11H13O2.2CH3.Au/c1-9(2)8-13-11-6-4-3-5-10(11)7-12;;;/h3,5-7,9H,8H2,1-2H3;2*1H3;/q3*-1;+3
InChIKeyGCJJUKDUBBQWPS-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbanide;gold(3+);2-(2-methylpropoxy)benzene-4-ide-1-carbaldehyde?
The IUPAC name of carbanide;gold(3+);2-(2-methylpropoxy)benzene-4-ide-1-carbaldehyde (CID 175700713) is carbanide;gold(3+);2-(2-methylpropoxy)benzene-4-ide-1-carbaldehyde.
What is the SMILES notation for carbanide;gold(3+);2-(2-methylpropoxy)benzene-4-ide-1-carbaldehyde?
The canonical SMILES for carbanide;gold(3+);2-(2-methylpropoxy)benzene-4-ide-1-carbaldehyde is CC(C)COc1c[c-]ccc1C=O.[Au+3].[CH3-].[CH3-].
What is the InChIKey of carbanide;gold(3+);2-(2-methylpropoxy)benzene-4-ide-1-carbaldehyde?
The InChIKey is GCJJUKDUBBQWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13O2.2CH3.Au/c1-9(2)8-13-11-6-4-3-5-10(11)7-12;;;/h3,5-7,9H,8H2,1-2H3;2*1H3;/q3*-1;+3.
What are the key properties of carbanide;gold(3+);2-(2-methylpropoxy)benzene-4-ide-1-carbaldehyde?
carbanide;gold(3+);2-(2-methylpropoxy)benzene-4-ide-1-carbaldehyde has a molecular weight of 404.26 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;gold(3+);2-(2-methylpropoxy)benzene-4-ide-1-carbaldehyde is sourced from PubChem (CID 175700713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).