1-O-ethyl 5-O-methyl (4Z)-4-ethylidene-2-methylpentanedioate

C11H18O4 — CID 11564753

IUPAC1-O-ethyl 5-O-methyl (4Z)-4-ethylidene-2-methylpentanedioate
SMILESC/C=C(/CC(C)C(=O)OCC)C(=O)OC
InChIInChI=1S/C11H18O4/c1-5-9(11(13)14-4)7-8(3)10(12)15-6-2/h5,8H,6-7H2,1-4H3/b9-5-
InChIKeyDYRDNITWBKXGMH-UITAMQMPSA-N
MW214.26 g/mol
LogP1.70
Rot. Bonds5

About 1-O-ethyl 5-O-methyl (4Z)-4-ethylidene-2-methylpentanedioate

1-O-ethyl 5-O-methyl (4Z)-4-ethylidene-2-methylpentanedioate (PubChem CID 11564753) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (4Z)-4-ethylidene-2-methylpentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl (4Z)-4-ethylidene-2-methylpentanedioate
PubChem CID11564753
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name1-O-ethyl 5-O-methyl (4Z)-4-ethylidene-2-methylpentanedioate
SMILESC/C=C(/CC(C)C(=O)OCC)C(=O)OC
InChIInChI=1S/C11H18O4/c1-5-9(11(13)14-4)7-8(3)10(12)15-6-2/h5,8H,6-7H2,1-4H3/b9-5-
InChIKeyDYRDNITWBKXGMH-UITAMQMPSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Vibralactone L
CID 131849277
Diethyl 2-[(4-methyl-2,5-dioxofuran-3-yl)methyl]propanedioate
CID 11196858
Vibralactone J
CID 139584520
methyl (3R,4R,5Z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-oxooxane-3-carboxylate
CID 162903426
methyl 2-[(4R)-3-ethylidene-2-oxooxan-4-yl]acetate
CID 162989246
5-methyl-2-[(5-oxo-2H-uran-3-yl)methyl]hex-4-enoic acid
CID 163016860
Diethyl cyclopent-3-ene-1,3-dicarboxylate
CID 14936175
Glutaric acid, di(geranyl) ester
CID 22743984
diethyl (4E)-2-methylidene-4-(2,2,2-trifluoroethylidene)pentanedioate
CID 101501476
triethyl (1R,2R)-cyclopent-3-ene-1,2,3-tricarboxylate
CID 10334056
triethyl (1S,2R)-cyclopent-3-ene-1,2,3-tricarboxylate
CID 25128428
Glutaric acid, di(neryl) ester
CID 91694958

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl (4Z)-4-ethylidene-2-methylpentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl (4Z)-4-ethylidene-2-methylpentanedioate (CID 11564753) is 1-O-ethyl 5-O-methyl (4Z)-4-ethylidene-2-methylpentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl (4Z)-4-ethylidene-2-methylpentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl (4Z)-4-ethylidene-2-methylpentanedioate is C/C=C(/CC(C)C(=O)OCC)C(=O)OC.
What is the InChIKey of 1-O-ethyl 5-O-methyl (4Z)-4-ethylidene-2-methylpentanedioate?
The InChIKey is DYRDNITWBKXGMH-UITAMQMPSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-9(11(13)14-4)7-8(3)10(12)15-6-2/h5,8H,6-7H2,1-4H3/b9-5-.
What are the key properties of 1-O-ethyl 5-O-methyl (4Z)-4-ethylidene-2-methylpentanedioate?
1-O-ethyl 5-O-methyl (4Z)-4-ethylidene-2-methylpentanedioate has a molecular weight of 214.26 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl (4Z)-4-ethylidene-2-methylpentanedioate is sourced from PubChem (CID 11564753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).