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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Related Compounds

4-Methoxycyclohexa-2,4-diene-1-carbaldehyde
CID 12679832
2-Methoxy-3-(5-methoxypentyl)-5-methylcyclohexa-1,3-diene
CID 70248435
4-Methoxy-6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde
CID 88120255
4-Ethoxy-6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde
CID 88672005
6-[(3E)-2-methylpenta-1,3-dien-3-yl]oxyhexanal
CID 89202893
(5Z)-5-[1-(cyclohexa-2,4-dien-1-ylmethoxy)ethenyl]octa-5,7-dien-3-one
CID 89343892
2-[2,6-Dimethyl-6-(4-methylpent-3-enyl)pyran-3-yl]acetaldehyde
CID 89853012
2,2-Dimethyl-3,4,6,7-tetrahydrochromene-6-carbaldehyde
CID 123343858
4-(6-Bromohexoxy)-5-methylcyclohexa-2,4-diene-1-carbaldehyde
CID 139320783
3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde
CID 143911686
ethane;(4E,6Z)-4-ethenyl-3-[(3Z,5E)-5-methoxyocta-1,3,5,7-tetraen-4-yl]octa-4,6-dienal
CID 144552285
2,4-Dimethoxy-6-methylcyclohexa-1,3-diene-1-carbaldehyde
CID 145607888

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).