ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate

C19H31NO3 — CID 142000829

IUPACethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate
SMILESC=C/C=C(\C=C/C)CC.CC.COC(=O)c1ncoc1C(C)C
InChIInChI=1S/C9H14.C8H11NO3.C2H6/c1-4-7-9(6-3)8-5-2;1-5(2)7-6(8(10)11-3)9-4-12-7;1-2/h4-5,7-8H,1,6H2,2-3H3;4-5H,1-3H3;1-2H3/b8-5-,9-7-;;
InChIKeyKBLZJXGJZRVEFL-MVEZDBLTSA-N
MW321.46 g/mol
LogP5.70
Rot. Bonds5

About ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate

ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate (PubChem CID 142000829) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate
PubChem CID142000829
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Nameethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate
SMILESC=C/C=C(\C=C/C)CC.CC.COC(=O)c1ncoc1C(C)C
InChIInChI=1S/C9H14.C8H11NO3.C2H6/c1-4-7-9(6-3)8-5-2;1-5(2)7-6(8(10)11-3)9-4-12-7;1-2/h4-5,7-8H,1,6H2,2-3H3;4-5H,1-3H3;1-2H3/b8-5-,9-7-;;
InChIKeyKBLZJXGJZRVEFL-MVEZDBLTSA-N
XLogP5.70
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.46
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate with MolForge

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Related Compounds

4-Oxazolecarboxylic acid, 5-ethyl-, ethyl ester
CID 12214102
Ethyl 5-cyclopropyloxazole-4-carboxylate
CID 13496996
Ethyl 5-tert-butyl-1,3-oxazole-4-carboxylate
CID 21031491
5-(1,1-Dimethylethyl)-4-oxazolecarboxylic acid
CID 22055236
Ethyl 5-isopropyloxazole-4-carboxylate
CID 12214103
Ethyl 5-(3-fluorobut-3-enyl)-1,3-oxazole-4-carboxylate
CID 169579010
(E)-3-(4-ethoxycarbonyl-1,3-oxazol-5-yl)-2-methylbut-2-enoic acid
CID 166446841
Ethyl 5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxylate
CID 61633474
Ethyl 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-oxazole-4-carboxylate
CID 103310905
Cyclohexylmethyl 5-ethyl-1,3-oxazole-4-carboxylate
CID 56794338
Methyl 5-isopropyloxazole-4-carboxylate
CID 11446564
5-(Propan-2-yl)-1,3-oxazole-4-carboxylic acid
CID 13488799

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate?
The IUPAC name of ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate (CID 142000829) is ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate is C=C/C=C(\C=C/C)CC.CC.COC(=O)c1ncoc1C(C)C.
What is the InChIKey of ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate?
The InChIKey is KBLZJXGJZRVEFL-MVEZDBLTSA-N. The full InChI is InChI=1S/C9H14.C8H11NO3.C2H6/c1-4-7-9(6-3)8-5-2;1-5(2)7-6(8(10)11-3)9-4-12-7;1-2/h4-5,7-8H,1,6H2,2-3H3;4-5H,1-3H3;1-2H3/b8-5-,9-7-;;.
What are the key properties of ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate?
ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate has a molecular weight of 321.46 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 142000829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).