4-butyl-3-methoxycyclohexa-2,4-diene-1-carbaldehyde

C12H18O2 — CID 174754571

IUPAC4-butyl-3-methoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCCCCC1=CCC(C=O)C=C1OC
InChIInChI=1S/C12H18O2/c1-3-4-5-11-7-6-10(9-13)8-12(11)14-2/h7-10H,3-6H2,1-2H3
InChIKeySFPPKPWJSMSVKX-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds5

About 4-butyl-3-methoxycyclohexa-2,4-diene-1-carbaldehyde

4-butyl-3-methoxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 174754571) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 4-butyl-3-methoxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-butyl-3-methoxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID174754571
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name4-butyl-3-methoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCCCCC1=CCC(C=O)C=C1OC
InChIInChI=1S/C12H18O2/c1-3-4-5-11-7-6-10(9-13)8-12(11)14-2/h7-10H,3-6H2,1-2H3
InChIKeySFPPKPWJSMSVKX-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.85
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 4-butyl-3-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 4-butyl-3-methoxycyclohexa-2,4-diene-1-carbaldehyde (CID 174754571) is 4-butyl-3-methoxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 4-butyl-3-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 4-butyl-3-methoxycyclohexa-2,4-diene-1-carbaldehyde is CCCCC1=CCC(C=O)C=C1OC.
What is the InChIKey of 4-butyl-3-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is SFPPKPWJSMSVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-4-5-11-7-6-10(9-13)8-12(11)14-2/h7-10H,3-6H2,1-2H3.
What are the key properties of 4-butyl-3-methoxycyclohexa-2,4-diene-1-carbaldehyde?
4-butyl-3-methoxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 194.27 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-methoxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 174754571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).