tert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohepta-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoate;ethane

C31H51NO5 — CID 142936137

About tert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohepta-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoate;ethane

tert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohepta-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoate;ethane (PubChem CID 142936137) has the molecular formula C31H51NO5 and a molecular weight of 517.75 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohepta-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoate;ethane.

Molecular Properties

• Compound Name: tert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohepta-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoate;ethane
• PubChem CID: 142936137
• Molecular Formula: C31H51NO5
• Molecular Weight: 517.75 g/mol
• Exact Mass: 517.38
• IUPAC Name: tert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohepta-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoate;ethane
• SMILES: CC.CC1=CCCC(c2nc(COCC3CCCC(COC(C)(C)C(=O)OC(C)(C)C)C3)c(C)o2)C=C1
• InChI: InChI=1S/C29H45NO5.C2H6/c1-20-10-8-13-24(15-14-20)26-30-25(21(2)34-26)19-32-17-22-11-9-12-23(16-22)18-33-29(6,7)27(31)35-28(3,4)5;1-2/h10,14-15,22-24H,8-9,11-13,16-19H2,1-7H3;1-2H3
• InChIKey: YRNYYBCSBSYPOQ-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 70.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.75
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohepta-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoate;ethane?

The IUPAC name of tert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohepta-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoate;ethane (CID 142936137) is tert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohepta-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoate;ethane.

What is the SMILES notation for tert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohepta-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoate;ethane?

The canonical SMILES for tert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohepta-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoate;ethane is CC.CC1=CCCC(c2nc(COCC3CCCC(COC(C)(C)C(=O)OC(C)(C)C)C3)c(C)o2)C=C1.

What is the InChIKey of tert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohepta-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoate;ethane?

The InChIKey is YRNYYBCSBSYPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45NO5.C2H6/c1-20-10-8-13-24(15-14-20)26-30-25(21(2)34-26)19-32-17-22-11-9-12-23(16-22)18-33-29(6,7)27(31)35-28(3,4)5;1-2/h10,14-15,22-24H,8-9,11-13,16-19H2,1-7H3;1-2H3.

What are the key properties of tert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohepta-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoate;ethane?

tert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohepta-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoate;ethane has a molecular weight of 517.75 g/mol, XLogP of 7.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohepta-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoate;ethane is sourced from PubChem (CID 142936137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).