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

C27H41NO5 — CID 142936164

IUPACtert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoate
SMILESCC1=CCC(c2nc(COC3CCCC(COC(C)(C)C(=O)OC(C)(C)C)C3)c(C)o2)C=C1
InChIInChI=1S/C27H41NO5/c1-18-11-13-21(14-12-18)24-28-23(19(2)32-24)17-30-22-10-8-9-20(15-22)16-31-27(6,7)25(29)33-26(3,4)5/h11-13,20-22H,8-10,14-17H2,1-7H3
InChIKeyMXVQHRLTYYBBPR-UHFFFAOYSA-N
MW459.63 g/mol
LogP6.19
Rot. Bonds8

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

tert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoate (PubChem CID 142936164) has the molecular formula C27H41NO5 and a molecular weight of 459.63 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoate
PubChem CID142936164
Molecular FormulaC27H41NO5
Molecular Weight459.63 g/mol
Exact Mass459.30
IUPAC Nametert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoate
SMILESCC1=CCC(c2nc(COC3CCCC(COC(C)(C)C(=O)OC(C)(C)C)C3)c(C)o2)C=C1
InChIInChI=1S/C27H41NO5/c1-18-11-13-21(14-12-18)24-28-23(19(2)32-24)17-30-22-10-8-9-20(15-22)16-31-27(6,7)25(29)33-26(3,4)5/h11-13,20-22H,8-10,14-17H2,1-7H3
InChIKeyMXVQHRLTYYBBPR-UHFFFAOYSA-N
XLogP6.19
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoate?
The IUPAC name of tert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoate (CID 142936164) is tert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoate is CC1=CCC(c2nc(COC3CCCC(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-methylcyclohexa-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoate?
The InChIKey is MXVQHRLTYYBBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO5/c1-18-11-13-21(14-12-18)24-28-23(19(2)32-24)17-30-22-10-8-9-20(15-22)16-31-27(6,7)25(29)33-26(3,4)5/h11-13,20-22H,8-10,14-17H2,1-7H3.
What are the key properties of tert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoate?
tert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoate has a molecular weight of 459.63 g/mol, XLogP of 6.19, 8 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-methylcyclohexa-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoate is sourced from PubChem (CID 142936164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).