2-(6,6-diethoxycyclohexa-2,4-dien-1-yl)acetaldehyde

C12H18O3 — CID 141081937

IUPAC2-(6,6-diethoxycyclohexa-2,4-dien-1-yl)acetaldehyde
SMILESCCOC1(OCC)C=CC=CC1CC=O
InChIInChI=1S/C12H18O3/c1-3-14-12(15-4-2)9-6-5-7-11(12)8-10-13/h5-7,9-11H,3-4,8H2,1-2H3
InChIKeyVWTZVTZTZPLZFA-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.09
Rot. Bonds6

About 2-(6,6-diethoxycyclohexa-2,4-dien-1-yl)acetaldehyde

2-(6,6-diethoxycyclohexa-2,4-dien-1-yl)acetaldehyde (PubChem CID 141081937) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-(6,6-diethoxycyclohexa-2,4-dien-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(6,6-diethoxycyclohexa-2,4-dien-1-yl)acetaldehyde
PubChem CID141081937
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-(6,6-diethoxycyclohexa-2,4-dien-1-yl)acetaldehyde
SMILESCCOC1(OCC)C=CC=CC1CC=O
InChIInChI=1S/C12H18O3/c1-3-14-12(15-4-2)9-6-5-7-11(12)8-10-13/h5-7,9-11H,3-4,8H2,1-2H3
InChIKeyVWTZVTZTZPLZFA-UHFFFAOYSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6,6-diethoxycyclohexa-2,4-dien-1-yl)acetaldehyde?
The IUPAC name of 2-(6,6-diethoxycyclohexa-2,4-dien-1-yl)acetaldehyde (CID 141081937) is 2-(6,6-diethoxycyclohexa-2,4-dien-1-yl)acetaldehyde.
What is the SMILES notation for 2-(6,6-diethoxycyclohexa-2,4-dien-1-yl)acetaldehyde?
The canonical SMILES for 2-(6,6-diethoxycyclohexa-2,4-dien-1-yl)acetaldehyde is CCOC1(OCC)C=CC=CC1CC=O.
What is the InChIKey of 2-(6,6-diethoxycyclohexa-2,4-dien-1-yl)acetaldehyde?
The InChIKey is VWTZVTZTZPLZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-14-12(15-4-2)9-6-5-7-11(12)8-10-13/h5-7,9-11H,3-4,8H2,1-2H3.
What are the key properties of 2-(6,6-diethoxycyclohexa-2,4-dien-1-yl)acetaldehyde?
2-(6,6-diethoxycyclohexa-2,4-dien-1-yl)acetaldehyde has a molecular weight of 210.27 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-diethoxycyclohexa-2,4-dien-1-yl)acetaldehyde is sourced from PubChem (CID 141081937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).