2-[(2E,4E,6E)-5,8-dimethyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-4,5-dihydro-1,3-benzoxazole

C21H25NO — CID 144725263

IUPAC2-[(2E,4E,6E)-5,8-dimethyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-4,5-dihydro-1,3-benzoxazole
SMILESC=C(C)/C=C(\C=C/C)C(/C)=C/C(=C\C)c1nc2c(o1)C=CCC2
InChIInChI=1S/C21H25NO/c1-6-10-18(13-15(3)4)16(5)14-17(7-2)21-22-19-11-8-9-12-20(19)23-21/h6-7,9-10,12-14H,3,8,11H2,1-2,4-5H3/b10-6-,16-14+,17-7+,18-13+
InChIKeyQQQKRYRUHCMLKP-IWZSJHAUSA-N
MW307.44 g/mol
LogP6.06
Rot. Bonds5

About 2-[(2E,4E,6E)-5,8-dimethyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-4,5-dihydro-1,3-benzoxazole

2-[(2E,4E,6E)-5,8-dimethyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-4,5-dihydro-1,3-benzoxazole (PubChem CID 144725263) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is 2-[(2E,4E,6E)-5,8-dimethyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-4,5-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(2E,4E,6E)-5,8-dimethyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-4,5-dihydro-1,3-benzoxazole
PubChem CID144725263
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name2-[(2E,4E,6E)-5,8-dimethyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-4,5-dihydro-1,3-benzoxazole
SMILESC=C(C)/C=C(\C=C/C)C(/C)=C/C(=C\C)c1nc2c(o1)C=CCC2
InChIInChI=1S/C21H25NO/c1-6-10-18(13-15(3)4)16(5)14-17(7-2)21-22-19-11-8-9-12-20(19)23-21/h6-7,9-10,12-14H,3,8,11H2,1-2,4-5H3/b10-6-,16-14+,17-7+,18-13+
InChIKeyQQQKRYRUHCMLKP-IWZSJHAUSA-N
XLogP6.06
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.44
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2E,4E,6E)-5,8-dimethyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-4,5-dihydro-1,3-benzoxazole with MolForge

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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
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
5-Fluoro-2-methyl-6,7-dihydro-1,3-benzoxazole
CID 142292439
2-Ethyl-5-fluoro-6,7-dihydro-1,3-benzoxazole
CID 142292476
Ethane;2-methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole
CID 142292477
2-Methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole
CID 142292478
4-Ethyl-2-(4-fluorocyclohepta-1,3,5-trien-1-yl)-5-methyl-1,3-oxazole
CID 142936356
2-(4-fluorocyclohepta-1,3,6-trien-1-yl)-5-methyl-4-[(2E)-penta-2,4-dien-2-yl]-1,3-oxazole
CID 144879705
5-[(E)-2-(4-tert-butylcyclohexen-1-yl)ethenyl]-2,4-dicyclopropyl-1,3-oxazole
CID 178339217
4-Ethyl-2-(4-fluorocyclohepta-1,3-dien-1-yl)-5-methyl-1,3-oxazole
CID 142936155
4-ethyl-2-[(1Z,3E)-1-(1-fluorocyclopropyl)penta-1,3-dien-3-yl]-5-methyl-1,3-oxazole
CID 142936506

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E,6E)-5,8-dimethyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-4,5-dihydro-1,3-benzoxazole?
The IUPAC name of 2-[(2E,4E,6E)-5,8-dimethyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-4,5-dihydro-1,3-benzoxazole (CID 144725263) is 2-[(2E,4E,6E)-5,8-dimethyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-4,5-dihydro-1,3-benzoxazole.
What is the SMILES notation for 2-[(2E,4E,6E)-5,8-dimethyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-4,5-dihydro-1,3-benzoxazole?
The canonical SMILES for 2-[(2E,4E,6E)-5,8-dimethyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-4,5-dihydro-1,3-benzoxazole is C=C(C)/C=C(\C=C/C)C(/C)=C/C(=C\C)c1nc2c(o1)C=CCC2.
What is the InChIKey of 2-[(2E,4E,6E)-5,8-dimethyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-4,5-dihydro-1,3-benzoxazole?
The InChIKey is QQQKRYRUHCMLKP-IWZSJHAUSA-N. The full InChI is InChI=1S/C21H25NO/c1-6-10-18(13-15(3)4)16(5)14-17(7-2)21-22-19-11-8-9-12-20(19)23-21/h6-7,9-10,12-14H,3,8,11H2,1-2,4-5H3/b10-6-,16-14+,17-7+,18-13+.
What are the key properties of 2-[(2E,4E,6E)-5,8-dimethyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-4,5-dihydro-1,3-benzoxazole?
2-[(2E,4E,6E)-5,8-dimethyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-4,5-dihydro-1,3-benzoxazole has a molecular weight of 307.44 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E,6E)-5,8-dimethyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-4,5-dihydro-1,3-benzoxazole is sourced from PubChem (CID 144725263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).