1-O-ethyl 4-O-(1-hydroxyethyl) 2-hydroxy-3-methylidenebutanedioate

C9H14O6 — CID 88663083

IUPAC1-O-ethyl 4-O-(1-hydroxyethyl) 2-hydroxy-3-methylidenebutanedioate
SMILESC=C(C(=O)OC(C)O)C(O)C(=O)OCC
InChIInChI=1S/C9H14O6/c1-4-14-9(13)7(11)5(2)8(12)15-6(3)10/h6-7,10-11H,2,4H2,1,3H3
InChIKeyNXMDJJKABKKFAW-UHFFFAOYSA-N
MW218.20 g/mol
LogP-0.65
Rot. Bonds5

About 1-O-ethyl 4-O-(1-hydroxyethyl) 2-hydroxy-3-methylidenebutanedioate

1-O-ethyl 4-O-(1-hydroxyethyl) 2-hydroxy-3-methylidenebutanedioate (PubChem CID 88663083) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(1-hydroxyethyl) 2-hydroxy-3-methylidenebutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(1-hydroxyethyl) 2-hydroxy-3-methylidenebutanedioate
PubChem CID88663083
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name1-O-ethyl 4-O-(1-hydroxyethyl) 2-hydroxy-3-methylidenebutanedioate
SMILESC=C(C(=O)OC(C)O)C(O)C(=O)OCC
InChIInChI=1S/C9H14O6/c1-4-14-9(13)7(11)5(2)8(12)15-6(3)10/h6-7,10-11H,2,4H2,1,3H3
InChIKeyNXMDJJKABKKFAW-UHFFFAOYSA-N
XLogP-0.65
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-O-ethyl 4-O-(1-hydroxyethyl) 2-hydroxy-3-methylidenebutanedioate?
The IUPAC name of 1-O-ethyl 4-O-(1-hydroxyethyl) 2-hydroxy-3-methylidenebutanedioate (CID 88663083) is 1-O-ethyl 4-O-(1-hydroxyethyl) 2-hydroxy-3-methylidenebutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(1-hydroxyethyl) 2-hydroxy-3-methylidenebutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-(1-hydroxyethyl) 2-hydroxy-3-methylidenebutanedioate is C=C(C(=O)OC(C)O)C(O)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 4-O-(1-hydroxyethyl) 2-hydroxy-3-methylidenebutanedioate?
The InChIKey is NXMDJJKABKKFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c1-4-14-9(13)7(11)5(2)8(12)15-6(3)10/h6-7,10-11H,2,4H2,1,3H3.
What are the key properties of 1-O-ethyl 4-O-(1-hydroxyethyl) 2-hydroxy-3-methylidenebutanedioate?
1-O-ethyl 4-O-(1-hydroxyethyl) 2-hydroxy-3-methylidenebutanedioate has a molecular weight of 218.20 g/mol, XLogP of -0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-(1-hydroxyethyl) 2-hydroxy-3-methylidenebutanedioate is sourced from PubChem (CID 88663083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).