ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1,3-oxazole

C12H19NO — CID 143637448

IUPACethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1,3-oxazole
SMILESC/C=C\C(=C/C)c1coc(C)n1.CC
InChIInChI=1S/C10H13NO.C2H6/c1-4-6-9(5-2)10-7-12-8(3)11-10;1-2/h4-7H,1-3H3;1-2H3/b6-4-,9-5+;
InChIKeyJTHQKNDGKXYYQX-AFPQSWDMSA-N
MW193.29 g/mol
LogP3.99
Rot. Bonds2

About ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1,3-oxazole

ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1,3-oxazole (PubChem CID 143637448) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1,3-oxazole.

Molecular Properties

Compound Nameethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1,3-oxazole
PubChem CID143637448
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Nameethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1,3-oxazole
SMILESC/C=C\C(=C/C)c1coc(C)n1.CC
InChIInChI=1S/C10H13NO.C2H6/c1-4-6-9(5-2)10-7-12-8(3)11-10;1-2/h4-7H,1-3H3;1-2H3/b6-4-,9-5+;
InChIKeyJTHQKNDGKXYYQX-AFPQSWDMSA-N
XLogP3.99
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1,3-oxazole?
The IUPAC name of ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1,3-oxazole (CID 143637448) is ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1,3-oxazole.
What is the SMILES notation for ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1,3-oxazole?
The canonical SMILES for ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1,3-oxazole is C/C=C\C(=C/C)c1coc(C)n1.CC.
What is the InChIKey of ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1,3-oxazole?
The InChIKey is JTHQKNDGKXYYQX-AFPQSWDMSA-N. The full InChI is InChI=1S/C10H13NO.C2H6/c1-4-6-9(5-2)10-7-12-8(3)11-10;1-2/h4-7H,1-3H3;1-2H3/b6-4-,9-5+;.
What are the key properties of ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1,3-oxazole?
ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1,3-oxazole has a molecular weight of 193.29 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1,3-oxazole is sourced from PubChem (CID 143637448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).