1,4-di(propan-2-yloxy)cyclohexa-2,4-diene-1-carbaldehyde

C13H20O3 — CID 20571336

IUPAC1,4-di(propan-2-yloxy)cyclohexa-2,4-diene-1-carbaldehyde
SMILESCC(C)OC1=CCC(C=O)(OC(C)C)C=C1
InChIInChI=1S/C13H20O3/c1-10(2)15-12-5-7-13(9-14,8-6-12)16-11(3)4/h5-7,9-11H,8H2,1-4H3
InChIKeyFCAAHNZXUHCBNB-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.62
Rot. Bonds5

About 1,4-di(propan-2-yloxy)cyclohexa-2,4-diene-1-carbaldehyde

1,4-di(propan-2-yloxy)cyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 20571336) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1,4-di(propan-2-yloxy)cyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name1,4-di(propan-2-yloxy)cyclohexa-2,4-diene-1-carbaldehyde
PubChem CID20571336
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name1,4-di(propan-2-yloxy)cyclohexa-2,4-diene-1-carbaldehyde
SMILESCC(C)OC1=CCC(C=O)(OC(C)C)C=C1
InChIInChI=1S/C13H20O3/c1-10(2)15-12-5-7-13(9-14,8-6-12)16-11(3)4/h5-7,9-11H,8H2,1-4H3
InChIKeyFCAAHNZXUHCBNB-UHFFFAOYSA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-di(propan-2-yloxy)cyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 1,4-di(propan-2-yloxy)cyclohexa-2,4-diene-1-carbaldehyde (CID 20571336) is 1,4-di(propan-2-yloxy)cyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 1,4-di(propan-2-yloxy)cyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 1,4-di(propan-2-yloxy)cyclohexa-2,4-diene-1-carbaldehyde is CC(C)OC1=CCC(C=O)(OC(C)C)C=C1.
What is the InChIKey of 1,4-di(propan-2-yloxy)cyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is FCAAHNZXUHCBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-10(2)15-12-5-7-13(9-14,8-6-12)16-11(3)4/h5-7,9-11H,8H2,1-4H3.
What are the key properties of 1,4-di(propan-2-yloxy)cyclohexa-2,4-diene-1-carbaldehyde?
1,4-di(propan-2-yloxy)cyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 224.30 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-di(propan-2-yloxy)cyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 20571336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).