3-propoxycyclohexa-2,4-diene-1-carbaldehyde

C10H14O2 — CID 89146276

IUPAC3-propoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCCCOC1=CC(C=O)CC=C1
InChIInChI=1S/C10H14O2/c1-2-6-12-10-5-3-4-9(7-10)8-11/h3,5,7-9H,2,4,6H2,1H3
InChIKeyGUIMGEOXIHVPRZ-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.07
Rot. Bonds4

About 3-propoxycyclohexa-2,4-diene-1-carbaldehyde

3-propoxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 89146276) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-propoxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name3-propoxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID89146276
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name3-propoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCCCOC1=CC(C=O)CC=C1
InChIInChI=1S/C10H14O2/c1-2-6-12-10-5-3-4-9(7-10)8-11/h3,5,7-9H,2,4,6H2,1H3
InChIKeyGUIMGEOXIHVPRZ-UHFFFAOYSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.07
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 3-propoxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 3-propoxycyclohexa-2,4-diene-1-carbaldehyde (CID 89146276) is 3-propoxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 3-propoxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 3-propoxycyclohexa-2,4-diene-1-carbaldehyde is CCCOC1=CC(C=O)CC=C1.
What is the InChIKey of 3-propoxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is GUIMGEOXIHVPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-2-6-12-10-5-3-4-9(7-10)8-11/h3,5,7-9H,2,4,6H2,1H3.
What are the key properties of 3-propoxycyclohexa-2,4-diene-1-carbaldehyde?
3-propoxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 166.22 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propoxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 89146276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).