2-methylprop-2-enoyl 4-hydroxy-2-methylidene-5-(2-methylprop-2-enoyloxy)-3-(oxiran-2-ylmethyl)pentanoate

C17H22O7 — CID 91468757

IUPAC2-methylprop-2-enoyl 4-hydroxy-2-methylidene-5-(2-methylprop-2-enoyloxy)-3-(oxiran-2-ylmethyl)pentanoate
SMILESC=C(C)C(=O)OCC(O)C(CC1CO1)C(=C)C(=O)OC(=O)C(=C)C
InChIInChI=1S/C17H22O7/c1-9(2)15(19)23-8-14(18)13(6-12-7-22-12)11(5)17(21)24-16(20)10(3)4/h12-14,18H,1,3,5-8H2,2,4H3
InChIKeyCRGVIFLVJLRDMH-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.07
Rot. Bonds9

About 2-methylprop-2-enoyl 4-hydroxy-2-methylidene-5-(2-methylprop-2-enoyloxy)-3-(oxiran-2-ylmethyl)pentanoate

2-methylprop-2-enoyl 4-hydroxy-2-methylidene-5-(2-methylprop-2-enoyloxy)-3-(oxiran-2-ylmethyl)pentanoate (PubChem CID 91468757) has the molecular formula C17H22O7 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-methylprop-2-enoyl 4-hydroxy-2-methylidene-5-(2-methylprop-2-enoyloxy)-3-(oxiran-2-ylmethyl)pentanoate.

Molecular Properties

Compound Name2-methylprop-2-enoyl 4-hydroxy-2-methylidene-5-(2-methylprop-2-enoyloxy)-3-(oxiran-2-ylmethyl)pentanoate
PubChem CID91468757
Molecular FormulaC17H22O7
Molecular Weight338.36 g/mol
Exact Mass338.14
IUPAC Name2-methylprop-2-enoyl 4-hydroxy-2-methylidene-5-(2-methylprop-2-enoyloxy)-3-(oxiran-2-ylmethyl)pentanoate
SMILESC=C(C)C(=O)OCC(O)C(CC1CO1)C(=C)C(=O)OC(=O)C(=C)C
InChIInChI=1S/C17H22O7/c1-9(2)15(19)23-8-14(18)13(6-12-7-22-12)11(5)17(21)24-16(20)10(3)4/h12-14,18H,1,3,5-8H2,2,4H3
InChIKeyCRGVIFLVJLRDMH-UHFFFAOYSA-N
XLogP1.07
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoyl 4-hydroxy-2-methylidene-5-(2-methylprop-2-enoyloxy)-3-(oxiran-2-ylmethyl)pentanoate?
The IUPAC name of 2-methylprop-2-enoyl 4-hydroxy-2-methylidene-5-(2-methylprop-2-enoyloxy)-3-(oxiran-2-ylmethyl)pentanoate (CID 91468757) is 2-methylprop-2-enoyl 4-hydroxy-2-methylidene-5-(2-methylprop-2-enoyloxy)-3-(oxiran-2-ylmethyl)pentanoate.
What is the SMILES notation for 2-methylprop-2-enoyl 4-hydroxy-2-methylidene-5-(2-methylprop-2-enoyloxy)-3-(oxiran-2-ylmethyl)pentanoate?
The canonical SMILES for 2-methylprop-2-enoyl 4-hydroxy-2-methylidene-5-(2-methylprop-2-enoyloxy)-3-(oxiran-2-ylmethyl)pentanoate is C=C(C)C(=O)OCC(O)C(CC1CO1)C(=C)C(=O)OC(=O)C(=C)C.
What is the InChIKey of 2-methylprop-2-enoyl 4-hydroxy-2-methylidene-5-(2-methylprop-2-enoyloxy)-3-(oxiran-2-ylmethyl)pentanoate?
The InChIKey is CRGVIFLVJLRDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O7/c1-9(2)15(19)23-8-14(18)13(6-12-7-22-12)11(5)17(21)24-16(20)10(3)4/h12-14,18H,1,3,5-8H2,2,4H3.
What are the key properties of 2-methylprop-2-enoyl 4-hydroxy-2-methylidene-5-(2-methylprop-2-enoyloxy)-3-(oxiran-2-ylmethyl)pentanoate?
2-methylprop-2-enoyl 4-hydroxy-2-methylidene-5-(2-methylprop-2-enoyloxy)-3-(oxiran-2-ylmethyl)pentanoate has a molecular weight of 338.36 g/mol, XLogP of 1.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoyl 4-hydroxy-2-methylidene-5-(2-methylprop-2-enoyloxy)-3-(oxiran-2-ylmethyl)pentanoate is sourced from PubChem (CID 91468757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).