5-tert-butyl-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde

C12H17ClO2 — CID 57351475

IUPAC5-tert-butyl-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde
SMILESCC(C)(C)C1CC(=CO)C(Cl)=C(C=O)C1
InChIInChI=1S/C12H17ClO2/c1-12(2,3)10-4-8(6-14)11(13)9(5-10)7-15/h6-7,10,14H,4-5H2,1-3H3
InChIKeyWZGNXTLANSENNA-UHFFFAOYSA-N
MW228.72 g/mol
LogP3.58
Rot. Bonds1

About 5-tert-butyl-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde

5-tert-butyl-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde (PubChem CID 57351475) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is 5-tert-butyl-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name5-tert-butyl-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde
PubChem CID57351475
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Name5-tert-butyl-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde
SMILESCC(C)(C)C1CC(=CO)C(Cl)=C(C=O)C1
InChIInChI=1S/C12H17ClO2/c1-12(2,3)10-4-8(6-14)11(13)9(5-10)7-15/h6-7,10,14H,4-5H2,1-3H3
InChIKeyWZGNXTLANSENNA-UHFFFAOYSA-N
XLogP3.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde?
The IUPAC name of 5-tert-butyl-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde (CID 57351475) is 5-tert-butyl-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde.
What is the SMILES notation for 5-tert-butyl-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde?
The canonical SMILES for 5-tert-butyl-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde is CC(C)(C)C1CC(=CO)C(Cl)=C(C=O)C1.
What is the InChIKey of 5-tert-butyl-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde?
The InChIKey is WZGNXTLANSENNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2/c1-12(2,3)10-4-8(6-14)11(13)9(5-10)7-15/h6-7,10,14H,4-5H2,1-3H3.
What are the key properties of 5-tert-butyl-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde?
5-tert-butyl-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde has a molecular weight of 228.72 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde is sourced from PubChem (CID 57351475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).