2-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxyacetaldehyde

C12H18O2 — CID 88858216

IUPAC2-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxyacetaldehyde
SMILESCC(C)(C)C1=CCC(OCC=O)C=C1
InChIInChI=1S/C12H18O2/c1-12(2,3)10-4-6-11(7-5-10)14-9-8-13/h4-6,8,11H,7,9H2,1-3H3
InChIKeyMPBMALGSDCXKCM-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.50
Rot. Bonds3

About 2-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxyacetaldehyde

2-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxyacetaldehyde (PubChem CID 88858216) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxyacetaldehyde.

Molecular Properties

Compound Name2-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxyacetaldehyde
PubChem CID88858216
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxyacetaldehyde
SMILESCC(C)(C)C1=CCC(OCC=O)C=C1
InChIInChI=1S/C12H18O2/c1-12(2,3)10-4-6-11(7-5-10)14-9-8-13/h4-6,8,11H,7,9H2,1-3H3
InChIKeyMPBMALGSDCXKCM-UHFFFAOYSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxyacetaldehyde?
The IUPAC name of 2-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxyacetaldehyde (CID 88858216) is 2-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxyacetaldehyde.
What is the SMILES notation for 2-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxyacetaldehyde?
The canonical SMILES for 2-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxyacetaldehyde is CC(C)(C)C1=CCC(OCC=O)C=C1.
What is the InChIKey of 2-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxyacetaldehyde?
The InChIKey is MPBMALGSDCXKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-12(2,3)10-4-6-11(7-5-10)14-9-8-13/h4-6,8,11H,7,9H2,1-3H3.
What are the key properties of 2-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxyacetaldehyde?
2-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxyacetaldehyde has a molecular weight of 194.27 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxyacetaldehyde is sourced from PubChem (CID 88858216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).