1,4-dipropoxycyclohexa-2,4-diene-1-carbaldehyde

C13H20O3 — CID 20571333

IUPAC1,4-dipropoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCCCOC1=CCC(C=O)(OCCC)C=C1
InChIInChI=1S/C13H20O3/c1-3-9-15-12-5-7-13(11-14,8-6-12)16-10-4-2/h5-7,11H,3-4,8-10H2,1-2H3
InChIKeyDPPDIHOGCMSNPJ-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.62
Rot. Bonds7

About 1,4-dipropoxycyclohexa-2,4-diene-1-carbaldehyde

1,4-dipropoxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 20571333) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1,4-dipropoxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name1,4-dipropoxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID20571333
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name1,4-dipropoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCCCOC1=CCC(C=O)(OCCC)C=C1
InChIInChI=1S/C13H20O3/c1-3-9-15-12-5-7-13(11-14,8-6-12)16-10-4-2/h5-7,11H,3-4,8-10H2,1-2H3
InChIKeyDPPDIHOGCMSNPJ-UHFFFAOYSA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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-dipropoxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 1,4-dipropoxycyclohexa-2,4-diene-1-carbaldehyde (CID 20571333) is 1,4-dipropoxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 1,4-dipropoxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 1,4-dipropoxycyclohexa-2,4-diene-1-carbaldehyde is CCCOC1=CCC(C=O)(OCCC)C=C1.
What is the InChIKey of 1,4-dipropoxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is DPPDIHOGCMSNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-9-15-12-5-7-13(11-14,8-6-12)16-10-4-2/h5-7,11H,3-4,8-10H2,1-2H3.
What are the key properties of 1,4-dipropoxycyclohexa-2,4-diene-1-carbaldehyde?
1,4-dipropoxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 224.30 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dipropoxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 20571333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).