2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid

C26H41NO5 — CID 142936170

IUPAC2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid
SMILESC/C=C(\C=C/Cc1nc(COCC2CCCC(COC(C)(C)C(=O)O)C2)c(C)o1)C(C)C
InChIInChI=1S/C26H41NO5/c1-7-22(18(2)3)12-9-13-24-27-23(19(4)32-24)17-30-15-20-10-8-11-21(14-20)16-31-26(5,6)25(28)29/h7,9,12,18,20-21H,8,10-11,13-17H2,1-6H3,(H,28,29)/b12-9-,22-7+
InChIKeyBXBCTLFRYRWSOP-CFDCNMGBSA-N
MW447.62 g/mol
LogP5.89
Rot. Bonds12

About 2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid

2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid (PubChem CID 142936170) has the molecular formula C26H41NO5 and a molecular weight of 447.62 g/mol. Its IUPAC name is 2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid
PubChem CID142936170
Molecular FormulaC26H41NO5
Molecular Weight447.62 g/mol
Exact Mass447.30
IUPAC Name2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid
SMILESC/C=C(\C=C/Cc1nc(COCC2CCCC(COC(C)(C)C(=O)O)C2)c(C)o1)C(C)C
InChIInChI=1S/C26H41NO5/c1-7-22(18(2)3)12-9-13-24-27-23(19(4)32-24)17-30-15-20-10-8-11-21(14-20)16-31-26(5,6)25(28)29/h7,9,12,18,20-21H,8,10-11,13-17H2,1-6H3,(H,28,29)/b12-9-,22-7+
InChIKeyBXBCTLFRYRWSOP-CFDCNMGBSA-N
XLogP5.89
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid (CID 142936170) is 2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid is C/C=C(\C=C/Cc1nc(COCC2CCCC(COC(C)(C)C(=O)O)C2)c(C)o1)C(C)C.
What is the InChIKey of 2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid?
The InChIKey is BXBCTLFRYRWSOP-CFDCNMGBSA-N. The full InChI is InChI=1S/C26H41NO5/c1-7-22(18(2)3)12-9-13-24-27-23(19(4)32-24)17-30-15-20-10-8-11-21(14-20)16-31-26(5,6)25(28)29/h7,9,12,18,20-21H,8,10-11,13-17H2,1-6H3,(H,28,29)/b12-9-,22-7+.
What are the key properties of 2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid?
2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid has a molecular weight of 447.62 g/mol, XLogP of 5.89, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid is sourced from PubChem (CID 142936170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).