ethyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate

C9H16O5 — CID 14419664

IUPACethyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(O)C(OC)OC
InChIInChI=1S/C9H16O5/c1-5-14-8(11)6(2)7(10)9(12-3)13-4/h7,9-10H,2,5H2,1,3-4H3
InChIKeyLYLUCYYPKWRDEF-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.09
Rot. Bonds6

About ethyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate

ethyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate (PubChem CID 14419664) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is ethyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate
PubChem CID14419664
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Nameethyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(O)C(OC)OC
InChIInChI=1S/C9H16O5/c1-5-14-8(11)6(2)7(10)9(12-3)13-4/h7,9-10H,2,5H2,1,3-4H3
InChIKeyLYLUCYYPKWRDEF-UHFFFAOYSA-N
XLogP0.09
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate?
The IUPAC name of ethyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate (CID 14419664) is ethyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate.
What is the SMILES notation for ethyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate?
The canonical SMILES for ethyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate is C=C(C(=O)OCC)C(O)C(OC)OC.
What is the InChIKey of ethyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate?
The InChIKey is LYLUCYYPKWRDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-5-14-8(11)6(2)7(10)9(12-3)13-4/h7,9-10H,2,5H2,1,3-4H3.
What are the key properties of ethyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate?
ethyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate has a molecular weight of 204.22 g/mol, XLogP of 0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4,4-dimethoxy-2-methylidenebutanoate is sourced from PubChem (CID 14419664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).