2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]hex-5-enoic acid

C24H36O6 — CID 20596282

IUPAC2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]hex-5-enoic acid
SMILESC=C(OC(C)(C)C)C(CC(C)C(=O)O)CC1C(=O)OC(=O)C1C1C2CCC(C2)C1C
InChIInChI=1S/C24H36O6/c1-12(21(25)26)9-17(14(3)30-24(4,5)6)11-18-20(23(28)29-22(18)27)19-13(2)15-7-8-16(19)10-15/h12-13,15-20H,3,7-11H2,1-2,4-6H3,(H,25,26)
InChIKeyGSAAMYSGSDDVKR-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.43
Rot. Bonds8

About 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]hex-5-enoic acid

2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]hex-5-enoic acid (PubChem CID 20596282) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]hex-5-enoic acid.

Molecular Properties

Compound Name2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]hex-5-enoic acid
PubChem CID20596282
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]hex-5-enoic acid
SMILESC=C(OC(C)(C)C)C(CC(C)C(=O)O)CC1C(=O)OC(=O)C1C1C2CCC(C2)C1C
InChIInChI=1S/C24H36O6/c1-12(21(25)26)9-17(14(3)30-24(4,5)6)11-18-20(23(28)29-22(18)27)19-13(2)15-7-8-16(19)10-15/h12-13,15-20H,3,7-11H2,1-2,4-6H3,(H,25,26)
InChIKeyGSAAMYSGSDDVKR-UHFFFAOYSA-N
XLogP4.43
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]hex-5-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]hex-5-enoic acid?
The IUPAC name of 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]hex-5-enoic acid (CID 20596282) is 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]hex-5-enoic acid.
What is the SMILES notation for 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]hex-5-enoic acid?
The canonical SMILES for 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]hex-5-enoic acid is C=C(OC(C)(C)C)C(CC(C)C(=O)O)CC1C(=O)OC(=O)C1C1C2CCC(C2)C1C.
What is the InChIKey of 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]hex-5-enoic acid?
The InChIKey is GSAAMYSGSDDVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O6/c1-12(21(25)26)9-17(14(3)30-24(4,5)6)11-18-20(23(28)29-22(18)27)19-13(2)15-7-8-16(19)10-15/h12-13,15-20H,3,7-11H2,1-2,4-6H3,(H,25,26).
What are the key properties of 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]hex-5-enoic acid?
2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]hex-5-enoic acid has a molecular weight of 420.55 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]hex-5-enoic acid is sourced from PubChem (CID 20596282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).