methyl prop-2-enoate;2-methylprop-2-enoyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate

C23H30O7 — CID 174809388

IUPACmethyl prop-2-enoate;2-methylprop-2-enoyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate
SMILESC=C(C)C(=O)OC(=O)C(=C)CC(OC1=CCCC1)OC1=CCCC1.C=CC(=O)OC
InChIInChI=1S/C19H24O5.C4H6O2/c1-13(2)18(20)24-19(21)14(3)12-17(22-15-8-4-5-9-15)23-16-10-6-7-11-16;1-3-4(5)6-2/h8,10,17H,1,3-7,9,11-12H2,2H3;3H,1H2,2H3
InChIKeyZVGGVTUIYIIFOO-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.42
Rot. Bonds9

About methyl prop-2-enoate;2-methylprop-2-enoyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate

methyl prop-2-enoate;2-methylprop-2-enoyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate (PubChem CID 174809388) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is methyl prop-2-enoate;2-methylprop-2-enoyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl prop-2-enoate;2-methylprop-2-enoyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate
PubChem CID174809388
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Namemethyl prop-2-enoate;2-methylprop-2-enoyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate
SMILESC=C(C)C(=O)OC(=O)C(=C)CC(OC1=CCCC1)OC1=CCCC1.C=CC(=O)OC
InChIInChI=1S/C19H24O5.C4H6O2/c1-13(2)18(20)24-19(21)14(3)12-17(22-15-8-4-5-9-15)23-16-10-6-7-11-16;1-3-4(5)6-2/h8,10,17H,1,3-7,9,11-12H2,2H3;3H,1H2,2H3
InChIKeyZVGGVTUIYIIFOO-UHFFFAOYSA-N
XLogP4.42
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl prop-2-enoate;2-methylprop-2-enoyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate?
The IUPAC name of methyl prop-2-enoate;2-methylprop-2-enoyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate (CID 174809388) is methyl prop-2-enoate;2-methylprop-2-enoyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate.
What is the SMILES notation for methyl prop-2-enoate;2-methylprop-2-enoyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate?
The canonical SMILES for methyl prop-2-enoate;2-methylprop-2-enoyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate is C=C(C)C(=O)OC(=O)C(=C)CC(OC1=CCCC1)OC1=CCCC1.C=CC(=O)OC.
What is the InChIKey of methyl prop-2-enoate;2-methylprop-2-enoyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate?
The InChIKey is ZVGGVTUIYIIFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5.C4H6O2/c1-13(2)18(20)24-19(21)14(3)12-17(22-15-8-4-5-9-15)23-16-10-6-7-11-16;1-3-4(5)6-2/h8,10,17H,1,3-7,9,11-12H2,2H3;3H,1H2,2H3.
What are the key properties of methyl prop-2-enoate;2-methylprop-2-enoyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate?
methyl prop-2-enoate;2-methylprop-2-enoyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate has a molecular weight of 418.49 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl prop-2-enoate;2-methylprop-2-enoyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate is sourced from PubChem (CID 174809388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).