ethyl 2-(8,8-dimethyl-6-oxonon-1-en-4-yl)-1,3-oxazole-4-carboxylate

C17H25NO4 — CID 22480815

IUPACethyl 2-(8,8-dimethyl-6-oxonon-1-en-4-yl)-1,3-oxazole-4-carboxylate
SMILESC=CCC(CC(=O)CC(C)(C)C)c1nc(C(=O)OCC)co1
InChIInChI=1S/C17H25NO4/c1-6-8-12(9-13(19)10-17(3,4)5)15-18-14(11-22-15)16(20)21-7-2/h6,11-12H,1,7-10H2,2-5H3
InChIKeyCOCWPTKFAFVOAY-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.91
Rot. Bonds8

About ethyl 2-(8,8-dimethyl-6-oxonon-1-en-4-yl)-1,3-oxazole-4-carboxylate

ethyl 2-(8,8-dimethyl-6-oxonon-1-en-4-yl)-1,3-oxazole-4-carboxylate (PubChem CID 22480815) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is ethyl 2-(8,8-dimethyl-6-oxonon-1-en-4-yl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(8,8-dimethyl-6-oxonon-1-en-4-yl)-1,3-oxazole-4-carboxylate
PubChem CID22480815
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nameethyl 2-(8,8-dimethyl-6-oxonon-1-en-4-yl)-1,3-oxazole-4-carboxylate
SMILESC=CCC(CC(=O)CC(C)(C)C)c1nc(C(=O)OCC)co1
InChIInChI=1S/C17H25NO4/c1-6-8-12(9-13(19)10-17(3,4)5)15-18-14(11-22-15)16(20)21-7-2/h6,11-12H,1,7-10H2,2-5H3
InChIKeyCOCWPTKFAFVOAY-UHFFFAOYSA-N
XLogP3.91
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 69778281
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CID 9946511
CID 9946511
CID 22480776
CID 22480776
CID 22480788
CID 22480788
CID 22480793
CID 22480793
CID 59110691
CID 59110691
CID 59344579
CID 59344579
CID 59909777
CID 59909777
CID 59909819
CID 59909819
CID 60077644
CID 60077644

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(8,8-dimethyl-6-oxonon-1-en-4-yl)-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-(8,8-dimethyl-6-oxonon-1-en-4-yl)-1,3-oxazole-4-carboxylate (CID 22480815) is ethyl 2-(8,8-dimethyl-6-oxonon-1-en-4-yl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(8,8-dimethyl-6-oxonon-1-en-4-yl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-(8,8-dimethyl-6-oxonon-1-en-4-yl)-1,3-oxazole-4-carboxylate is C=CCC(CC(=O)CC(C)(C)C)c1nc(C(=O)OCC)co1.
What is the InChIKey of ethyl 2-(8,8-dimethyl-6-oxonon-1-en-4-yl)-1,3-oxazole-4-carboxylate?
The InChIKey is COCWPTKFAFVOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-6-8-12(9-13(19)10-17(3,4)5)15-18-14(11-22-15)16(20)21-7-2/h6,11-12H,1,7-10H2,2-5H3.
What are the key properties of ethyl 2-(8,8-dimethyl-6-oxonon-1-en-4-yl)-1,3-oxazole-4-carboxylate?
ethyl 2-(8,8-dimethyl-6-oxonon-1-en-4-yl)-1,3-oxazole-4-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(8,8-dimethyl-6-oxonon-1-en-4-yl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 22480815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).