4-(4-methylcyclohexa-1,5-dien-1-yl)-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde

C17H19NO3 — CID 123296019

IUPAC4-(4-methylcyclohexa-1,5-dien-1-yl)-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde
SMILESCC1C=CC(C2C(C3=CCC(=O)CC3)=NOC2C=O)=CC1
InChIInChI=1S/C17H19NO3/c1-11-2-4-12(5-3-11)16-15(10-19)21-18-17(16)13-6-8-14(20)9-7-13/h2,4-6,10-11,15-16H,3,7-9H2,1H3
InChIKeyCPYNYTMIDANFJO-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.76
Rot. Bonds3

About 4-(4-methylcyclohexa-1,5-dien-1-yl)-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde

4-(4-methylcyclohexa-1,5-dien-1-yl)-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde (PubChem CID 123296019) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-(4-methylcyclohexa-1,5-dien-1-yl)-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde.

Molecular Properties

Compound Name4-(4-methylcyclohexa-1,5-dien-1-yl)-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde
PubChem CID123296019
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name4-(4-methylcyclohexa-1,5-dien-1-yl)-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde
SMILESCC1C=CC(C2C(C3=CCC(=O)CC3)=NOC2C=O)=CC1
InChIInChI=1S/C17H19NO3/c1-11-2-4-12(5-3-11)16-15(10-19)21-18-17(16)13-6-8-14(20)9-7-13/h2,4-6,10-11,15-16H,3,7-9H2,1H3
InChIKeyCPYNYTMIDANFJO-UHFFFAOYSA-N
XLogP2.76
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 123158255
2-(4-methylcyclohexa-1,5-dien-1-yl)-2H-azirine
CID 163641813
(4R)-4-methylcyclohexa-1,5-diene-1-carbaldehyde
CID 89362390
2-methyl-3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid
CID 123256804
(4R,5R)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbaldehyde
CID 15122218
4-(4-tert-butylphenyl)cyclohex-3-en-1-one
CID 83260999
4-[4-(methylamino)phenyl]cyclohex-3-en-1-one
CID 167046174
(4S,6S)-4-methyl-6-trimethylsilylcyclohept-2-en-1-one
CID 10856412
4-(4-methylcyclohexyl)cyclohex-3-en-1-one
CID 83261742
2-fluoro-5-methylcyclohexa-1,3-diene;hydroiodide
CID 143792431
6-methyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
CID 19835402
4-(3,4-dimethylcyclohexyl)cyclohex-3-en-1-one
CID 83262378

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylcyclohexa-1,5-dien-1-yl)-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde?
The IUPAC name of 4-(4-methylcyclohexa-1,5-dien-1-yl)-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde (CID 123296019) is 4-(4-methylcyclohexa-1,5-dien-1-yl)-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde.
What is the SMILES notation for 4-(4-methylcyclohexa-1,5-dien-1-yl)-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde?
The canonical SMILES for 4-(4-methylcyclohexa-1,5-dien-1-yl)-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde is CC1C=CC(C2C(C3=CCC(=O)CC3)=NOC2C=O)=CC1.
What is the InChIKey of 4-(4-methylcyclohexa-1,5-dien-1-yl)-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde?
The InChIKey is CPYNYTMIDANFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-11-2-4-12(5-3-11)16-15(10-19)21-18-17(16)13-6-8-14(20)9-7-13/h2,4-6,10-11,15-16H,3,7-9H2,1H3.
What are the key properties of 4-(4-methylcyclohexa-1,5-dien-1-yl)-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde?
4-(4-methylcyclohexa-1,5-dien-1-yl)-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde has a molecular weight of 285.34 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylcyclohexa-1,5-dien-1-yl)-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde is sourced from PubChem (CID 123296019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).