ethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-methyl-6,7-dihydro-1,3-benzoxazole

C17H25NO — CID 142884989

IUPACethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-methyl-6,7-dihydro-1,3-benzoxazole
SMILESC/C=C(\C=C/CC)c1nc2c(o1)CCC(C)=C2.CC
InChIInChI=1S/C15H19NO.C2H6/c1-4-6-7-12(5-2)15-16-13-10-11(3)8-9-14(13)17-15;1-2/h5-7,10H,4,8-9H2,1-3H3;1-2H3/b7-6-,12-5+;
InChIKeyAUNVSOKSKLDVDG-QIPXERRSSA-N
MW259.39 g/mol
LogP5.42
Rot. Bonds3

About ethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-methyl-6,7-dihydro-1,3-benzoxazole

ethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-methyl-6,7-dihydro-1,3-benzoxazole (PubChem CID 142884989) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is ethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-methyl-6,7-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Nameethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-methyl-6,7-dihydro-1,3-benzoxazole
PubChem CID142884989
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Nameethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-methyl-6,7-dihydro-1,3-benzoxazole
SMILESC/C=C(\C=C/CC)c1nc2c(o1)CCC(C)=C2.CC
InChIInChI=1S/C15H19NO.C2H6/c1-4-6-7-12(5-2)15-16-13-10-11(3)8-9-14(13)17-15;1-2/h5-7,10H,4,8-9H2,1-3H3;1-2H3/b7-6-,12-5+;
InChIKeyAUNVSOKSKLDVDG-QIPXERRSSA-N
XLogP5.42
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.39
LogP ≤ 55.42
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
4-Cyclohexyl-5-(5-fluoro-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2-methyl-1,3-oxazole
CID 142195630
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
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
(1E,3Z)-2-fluoro-3-[5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazol-2-yl]hexa-1,3-dien-1-amine
CID 162558482

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-methyl-6,7-dihydro-1,3-benzoxazole?
The IUPAC name of ethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-methyl-6,7-dihydro-1,3-benzoxazole (CID 142884989) is ethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-methyl-6,7-dihydro-1,3-benzoxazole.
What is the SMILES notation for ethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-methyl-6,7-dihydro-1,3-benzoxazole?
The canonical SMILES for ethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-methyl-6,7-dihydro-1,3-benzoxazole is C/C=C(\C=C/CC)c1nc2c(o1)CCC(C)=C2.CC.
What is the InChIKey of ethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-methyl-6,7-dihydro-1,3-benzoxazole?
The InChIKey is AUNVSOKSKLDVDG-QIPXERRSSA-N. The full InChI is InChI=1S/C15H19NO.C2H6/c1-4-6-7-12(5-2)15-16-13-10-11(3)8-9-14(13)17-15;1-2/h5-7,10H,4,8-9H2,1-3H3;1-2H3/b7-6-,12-5+;.
What are the key properties of ethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-methyl-6,7-dihydro-1,3-benzoxazole?
ethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-methyl-6,7-dihydro-1,3-benzoxazole has a molecular weight of 259.39 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-methyl-6,7-dihydro-1,3-benzoxazole is sourced from PubChem (CID 142884989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).