methyl 4-hydroxy-2-methylidenepentanoate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate

C14H22O6 — CID 174788153

IUPACmethyl 4-hydroxy-2-methylidenepentanoate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate
SMILESC=C(CC(C)O)C(=O)OC.C=C(CC1CO1)C(=O)OC
InChIInChI=1S/C7H10O3.C7H12O3/c1-5(7(8)9-2)3-6-4-10-6;1-5(4-6(2)8)7(9)10-3/h6H,1,3-4H2,2H3;6,8H,1,4H2,2-3H3
InChIKeyLBYXYJGEDWCGQD-UHFFFAOYSA-N
MW286.32 g/mol
LogP0.99
Rot. Bonds6

About methyl 4-hydroxy-2-methylidenepentanoate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate

methyl 4-hydroxy-2-methylidenepentanoate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate (PubChem CID 174788153) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is methyl 4-hydroxy-2-methylidenepentanoate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2-methylidenepentanoate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate
PubChem CID174788153
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namemethyl 4-hydroxy-2-methylidenepentanoate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate
SMILESC=C(CC(C)O)C(=O)OC.C=C(CC1CO1)C(=O)OC
InChIInChI=1S/C7H10O3.C7H12O3/c1-5(7(8)9-2)3-6-4-10-6;1-5(4-6(2)8)7(9)10-3/h6H,1,3-4H2,2H3;6,8H,1,4H2,2-3H3
InChIKeyLBYXYJGEDWCGQD-UHFFFAOYSA-N
XLogP0.99
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 methyl 4-hydroxy-2-methylidenepentanoate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate?
The IUPAC name of methyl 4-hydroxy-2-methylidenepentanoate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate (CID 174788153) is methyl 4-hydroxy-2-methylidenepentanoate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate.
What is the SMILES notation for methyl 4-hydroxy-2-methylidenepentanoate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate?
The canonical SMILES for methyl 4-hydroxy-2-methylidenepentanoate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate is C=C(CC(C)O)C(=O)OC.C=C(CC1CO1)C(=O)OC.
What is the InChIKey of methyl 4-hydroxy-2-methylidenepentanoate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate?
The InChIKey is LBYXYJGEDWCGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.C7H12O3/c1-5(7(8)9-2)3-6-4-10-6;1-5(4-6(2)8)7(9)10-3/h6H,1,3-4H2,2H3;6,8H,1,4H2,2-3H3.
What are the key properties of methyl 4-hydroxy-2-methylidenepentanoate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate?
methyl 4-hydroxy-2-methylidenepentanoate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate has a molecular weight of 286.32 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2-methylidenepentanoate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate is sourced from PubChem (CID 174788153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).