3,5-dimethoxy-4-propoxycyclohexa-1,3-diene-1-carbaldehyde

C12H18O4 — CID 123164546

IUPAC3,5-dimethoxy-4-propoxycyclohexa-1,3-diene-1-carbaldehyde
SMILESCCCOC1=C(OC)C=C(C=O)CC1OC
InChIInChI=1S/C12H18O4/c1-4-5-16-12-10(14-2)6-9(8-13)7-11(12)15-3/h6,8,11H,4-5,7H2,1-3H3
InChIKeyAQCFNPHOHILRRB-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.82
Rot. Bonds6

About 3,5-dimethoxy-4-propoxycyclohexa-1,3-diene-1-carbaldehyde

3,5-dimethoxy-4-propoxycyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 123164546) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3,5-dimethoxy-4-propoxycyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name3,5-dimethoxy-4-propoxycyclohexa-1,3-diene-1-carbaldehyde
PubChem CID123164546
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3,5-dimethoxy-4-propoxycyclohexa-1,3-diene-1-carbaldehyde
SMILESCCCOC1=C(OC)C=C(C=O)CC1OC
InChIInChI=1S/C12H18O4/c1-4-5-16-12-10(14-2)6-9(8-13)7-11(12)15-3/h6,8,11H,4-5,7H2,1-3H3
InChIKeyAQCFNPHOHILRRB-UHFFFAOYSA-N
XLogP1.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-4-propoxycyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 3,5-dimethoxy-4-propoxycyclohexa-1,3-diene-1-carbaldehyde (CID 123164546) is 3,5-dimethoxy-4-propoxycyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 3,5-dimethoxy-4-propoxycyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 3,5-dimethoxy-4-propoxycyclohexa-1,3-diene-1-carbaldehyde is CCCOC1=C(OC)C=C(C=O)CC1OC.
What is the InChIKey of 3,5-dimethoxy-4-propoxycyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is AQCFNPHOHILRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-5-16-12-10(14-2)6-9(8-13)7-11(12)15-3/h6,8,11H,4-5,7H2,1-3H3.
What are the key properties of 3,5-dimethoxy-4-propoxycyclohexa-1,3-diene-1-carbaldehyde?
3,5-dimethoxy-4-propoxycyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 226.27 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-4-propoxycyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 123164546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).