1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate

C13H22O4 — CID 59122625

IUPAC1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate
SMILESC=CCOC(=O)C(C)(C)C(C)(C)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-7-9-17-11(15)13(5,6)12(3,4)10(14)16-8-2/h7H,1,8-9H2,2-6H3
InChIKeyYKTZCJJSWSRQBP-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.33
Rot. Bonds6

About 1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate

1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate (PubChem CID 59122625) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate
PubChem CID59122625
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate
SMILESC=CCOC(=O)C(C)(C)C(C)(C)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-7-9-17-11(15)13(5,6)12(3,4)10(14)16-8-2/h7H,1,8-9H2,2-6H3
InChIKeyYKTZCJJSWSRQBP-UHFFFAOYSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2,2-dimethylbutanoate
CID 18714422
prop-2-enyl 2-chloro-2-methylpropanoate
CID 21285838
ethyl 2-amino-2-methylpent-4-enoate
CID 10103394
ethyl 2,2-dimethylhex-5-enoate
CID 14906730
ethyl (E)-2,2-dimethylhex-3-enoate
CID 21487406
prop-2-enyl 2,2-dibromobutanoate
CID 88675636
ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217
bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate
CID 135146372
ethyl 2,2-difluoro-3-prop-2-enoxypropanoate
CID 165466610
prop-2-enyl 2,2-dimethyl-4-oxobutanoate
CID 163211524
bis(prop-2-enyl) 2-(aminooxymethyl)-2-methylpropanedioate
CID 121263061

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate?
The IUPAC name of 1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate (CID 59122625) is 1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate is C=CCOC(=O)C(C)(C)C(C)(C)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate?
The InChIKey is YKTZCJJSWSRQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-7-9-17-11(15)13(5,6)12(3,4)10(14)16-8-2/h7H,1,8-9H2,2-6H3.
What are the key properties of 1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate?
1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate has a molecular weight of 242.31 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate is sourced from PubChem (CID 59122625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).