2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid

C23H33NO5 — CID 142936145

IUPAC2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
SMILESC=C/C=C(\C=C)c1nc(COCC2CCCC(COC(C)(C)C(=O)O)C2)c(C)o1
InChIInChI=1S/C23H33NO5/c1-6-9-19(7-2)21-24-20(16(3)29-21)15-27-13-17-10-8-11-18(12-17)14-28-23(4,5)22(25)26/h6-7,9,17-18H,1-2,8,10-15H2,3-5H3,(H,25,26)/b19-9+
InChIKeyCBHGZOIVLWQGPZ-DJKKODMXSA-N
MW403.52 g/mol
LogP4.94
Rot. Bonds11

About 2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid

2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid (PubChem CID 142936145) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is 2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
PubChem CID142936145
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Name2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
SMILESC=C/C=C(\C=C)c1nc(COCC2CCCC(COC(C)(C)C(=O)O)C2)c(C)o1
InChIInChI=1S/C23H33NO5/c1-6-9-19(7-2)21-24-20(16(3)29-21)15-27-13-17-10-8-11-18(12-17)14-28-23(4,5)22(25)26/h6-7,9,17-18H,1-2,8,10-15H2,3-5H3,(H,25,26)/b19-9+
InChIKeyCBHGZOIVLWQGPZ-DJKKODMXSA-N
XLogP4.94
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid (CID 142936145) is 2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid is C=C/C=C(\C=C)c1nc(COCC2CCCC(COC(C)(C)C(=O)O)C2)c(C)o1.
What is the InChIKey of 2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid?
The InChIKey is CBHGZOIVLWQGPZ-DJKKODMXSA-N. The full InChI is InChI=1S/C23H33NO5/c1-6-9-19(7-2)21-24-20(16(3)29-21)15-27-13-17-10-8-11-18(12-17)14-28-23(4,5)22(25)26/h6-7,9,17-18H,1-2,8,10-15H2,3-5H3,(H,25,26)/b19-9+.
What are the key properties of 2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid?
2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid has a molecular weight of 403.52 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142936145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).