5-methyl-2-[(2E)-penta-2,4-dien-2-yl]-4-propyl-1,3-oxazole

C12H17NO — CID 134580646

IUPAC5-methyl-2-[(2E)-penta-2,4-dien-2-yl]-4-propyl-1,3-oxazole
SMILESC=C/C=C(\C)c1nc(CCC)c(C)o1
InChIInChI=1S/C12H17NO/c1-5-7-9(3)12-13-11(8-6-2)10(4)14-12/h5,7H,1,6,8H2,2-4H3/b9-7+
InChIKeyPWCBCOBBUNBGGW-VQHVLOKHSA-N
MW191.27 g/mol
LogP3.52
Rot. Bonds4

About 5-methyl-2-[(2E)-penta-2,4-dien-2-yl]-4-propyl-1,3-oxazole

5-methyl-2-[(2E)-penta-2,4-dien-2-yl]-4-propyl-1,3-oxazole (PubChem CID 134580646) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 5-methyl-2-[(2E)-penta-2,4-dien-2-yl]-4-propyl-1,3-oxazole.

Molecular Properties

Compound Name5-methyl-2-[(2E)-penta-2,4-dien-2-yl]-4-propyl-1,3-oxazole
PubChem CID134580646
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name5-methyl-2-[(2E)-penta-2,4-dien-2-yl]-4-propyl-1,3-oxazole
SMILESC=C/C=C(\C)c1nc(CCC)c(C)o1
InChIInChI=1S/C12H17NO/c1-5-7-9(3)12-13-11(8-6-2)10(4)14-12/h5,7H,1,6,8H2,2-4H3/b9-7+
InChIKeyPWCBCOBBUNBGGW-VQHVLOKHSA-N
XLogP3.52
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 53.52
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

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
3-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid
CID 142666390
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
2,4-Dicyclopropyl-5-ethenyl-1,3-oxazole
CID 121218330
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
2-[(2E,4Z,6E)-6-cyclopropyl-3-fluoronona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 178040105
2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 178040376
[(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane
CID 178040886

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(2E)-penta-2,4-dien-2-yl]-4-propyl-1,3-oxazole?
The IUPAC name of 5-methyl-2-[(2E)-penta-2,4-dien-2-yl]-4-propyl-1,3-oxazole (CID 134580646) is 5-methyl-2-[(2E)-penta-2,4-dien-2-yl]-4-propyl-1,3-oxazole.
What is the SMILES notation for 5-methyl-2-[(2E)-penta-2,4-dien-2-yl]-4-propyl-1,3-oxazole?
The canonical SMILES for 5-methyl-2-[(2E)-penta-2,4-dien-2-yl]-4-propyl-1,3-oxazole is C=C/C=C(\C)c1nc(CCC)c(C)o1.
What is the InChIKey of 5-methyl-2-[(2E)-penta-2,4-dien-2-yl]-4-propyl-1,3-oxazole?
The InChIKey is PWCBCOBBUNBGGW-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H17NO/c1-5-7-9(3)12-13-11(8-6-2)10(4)14-12/h5,7H,1,6,8H2,2-4H3/b9-7+.
What are the key properties of 5-methyl-2-[(2E)-penta-2,4-dien-2-yl]-4-propyl-1,3-oxazole?
5-methyl-2-[(2E)-penta-2,4-dien-2-yl]-4-propyl-1,3-oxazole has a molecular weight of 191.27 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(2E)-penta-2,4-dien-2-yl]-4-propyl-1,3-oxazole is sourced from PubChem (CID 134580646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).