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;ethane

C27H43NO — CID 144725262

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;ethane
SMILESC=C(C)/C=C(\C=C/C)C(/C)=C/C(=C\C)c1nc2c(o1)C=CCC2.CC.CC.CC
InChIInChI=1S/C21H25NO.3C2H6/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;3*1-2/h6-7,9-10,12-14H,3,8,11H2,1-2,4-5H3;3*1-2H3/b10-6-,16-14+,17-7+,18-13+;;;
InChIKeyFHSUZYYNXMZYJJ-PFIBTMNGSA-N
MW397.65 g/mol
LogP9.14
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;ethane

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;ethane (PubChem CID 144725262) has the molecular formula C27H43NO and a molecular weight of 397.65 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;ethane.

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;ethane
PubChem CID144725262
Molecular FormulaC27H43NO
Molecular Weight397.65 g/mol
Exact Mass397.33
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;ethane
SMILESC=C(C)/C=C(\C=C/C)C(/C)=C/C(=C\C)c1nc2c(o1)C=CCC2.CC.CC.CC
InChIInChI=1S/C21H25NO.3C2H6/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;3*1-2/h6-7,9-10,12-14H,3,8,11H2,1-2,4-5H3;3*1-2H3/b10-6-,16-14+,17-7+,18-13+;;;
InChIKeyFHSUZYYNXMZYJJ-PFIBTMNGSA-N
XLogP9.14
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.65
LogP ≤ 59.14
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
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
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
(1E,3Z)-2-fluoro-3-[5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazol-2-yl]hexa-1,3-dien-1-amine
CID 162558482
2-[(2E,4Z,6E)-6-cyclopropyl-3-fluoronona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 178040105

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;ethane?
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;ethane (CID 144725262) 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;ethane.
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;ethane?
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;ethane is C=C(C)/C=C(\C=C/C)C(/C)=C/C(=C\C)c1nc2c(o1)C=CCC2.CC.CC.CC.
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;ethane?
The InChIKey is FHSUZYYNXMZYJJ-PFIBTMNGSA-N. The full InChI is InChI=1S/C21H25NO.3C2H6/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;3*1-2/h6-7,9-10,12-14H,3,8,11H2,1-2,4-5H3;3*1-2H3/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;ethane?
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;ethane has a molecular weight of 397.65 g/mol, XLogP of 9.14, 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;ethane is sourced from PubChem (CID 144725262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).