2-hepta-2,4-dien-2-yl-5-methyl-4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole

C18H23NO — CID 123484327

IUPAC2-hepta-2,4-dien-2-yl-5-methyl-4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole
SMILESCCC=CC=C(C)c1nc(C2=CCC(C)C=C2)c(C)o1
InChIInChI=1S/C18H23NO/c1-5-6-7-8-14(3)18-19-17(15(4)20-18)16-11-9-13(2)10-12-16/h6-9,11-13H,5,10H2,1-4H3
InChIKeyGQYWODUTJCKFMR-UHFFFAOYSA-N
MW269.39 g/mol
LogP5.33
Rot. Bonds4

About 2-hepta-2,4-dien-2-yl-5-methyl-4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole

2-hepta-2,4-dien-2-yl-5-methyl-4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole (PubChem CID 123484327) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 2-hepta-2,4-dien-2-yl-5-methyl-4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole.

Molecular Properties

Compound Name2-hepta-2,4-dien-2-yl-5-methyl-4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole
PubChem CID123484327
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name2-hepta-2,4-dien-2-yl-5-methyl-4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole
SMILESCCC=CC=C(C)c1nc(C2=CCC(C)C=C2)c(C)o1
InChIInChI=1S/C18H23NO/c1-5-6-7-8-14(3)18-19-17(15(4)20-18)16-11-9-13(2)10-12-16/h6-9,11-13H,5,10H2,1-4H3
InChIKeyGQYWODUTJCKFMR-UHFFFAOYSA-N
XLogP5.33
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.39
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(5-Fluoro-6-methylhepta-2,4,6-trien-3-yl)-2,4-dimethyl-1,3-oxazole
CID 91492923
4-[3-(Difluoromethyl)-2,3-dihydroquinolin-7-yl]-5-methyl-2-(5-methylhepta-3,5-dien-2-yl)-1,3-oxazole
CID 123367918
2-(5-Ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-7-methyl-5-(trifluoromethyl)-8,9-dihydrocycloocta[d][1,3]oxazole
CID 123637538
4-Methyl-5-(2-methylidenebut-3-enyl)-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole
CID 134580655
4-Ethyl-2-(4-fluorocyclohepta-1,3,5-trien-1-yl)-5-methyl-1,3-oxazole
CID 142936356
2,5-bis(ethenyl)-4-[(Z)-4-(2-fluoroethoxy)but-2-enyl]-1,3-oxazole
CID 143707719
2-(4-fluorocyclohepta-1,3,6-trien-1-yl)-5-methyl-4-[(2E)-penta-2,4-dien-2-yl]-1,3-oxazole
CID 144879705
6-methyl-6-propan-2-yl-2-[(2Z,4E,6Z)-10,10,10-trifluorodeca-2,4,6-trien-5-yl]cyclohepta[d][1,3]oxazole
CID 166687913
4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole
CID 142810880
4-ethyl-2-[(1Z,3E)-1-(1-fluorocyclopropyl)penta-1,3-dien-3-yl]-5-methyl-1,3-oxazole
CID 142936506
4,5-dimethyl-2-[(E)-4-methylpent-1-enyl]-1,3-oxazole
CID 57753803
4,5-dimethyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazole
CID 57753806

Frequently Asked Questions

What is the IUPAC name of 2-hepta-2,4-dien-2-yl-5-methyl-4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole?
The IUPAC name of 2-hepta-2,4-dien-2-yl-5-methyl-4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole (CID 123484327) is 2-hepta-2,4-dien-2-yl-5-methyl-4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole.
What is the SMILES notation for 2-hepta-2,4-dien-2-yl-5-methyl-4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole?
The canonical SMILES for 2-hepta-2,4-dien-2-yl-5-methyl-4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole is CCC=CC=C(C)c1nc(C2=CCC(C)C=C2)c(C)o1.
What is the InChIKey of 2-hepta-2,4-dien-2-yl-5-methyl-4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole?
The InChIKey is GQYWODUTJCKFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c1-5-6-7-8-14(3)18-19-17(15(4)20-18)16-11-9-13(2)10-12-16/h6-9,11-13H,5,10H2,1-4H3.
What are the key properties of 2-hepta-2,4-dien-2-yl-5-methyl-4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole?
2-hepta-2,4-dien-2-yl-5-methyl-4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole has a molecular weight of 269.39 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hepta-2,4-dien-2-yl-5-methyl-4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole is sourced from PubChem (CID 123484327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).