4-O-(2-butoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate

C12H18O6 — CID 139903574

IUPAC4-O-(2-butoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate
SMILESCCCCOC(=O)COC(=O)/C=C(/C)C(=O)OC
InChIInChI=1S/C12H18O6/c1-4-5-6-17-11(14)8-18-10(13)7-9(2)12(15)16-3/h7H,4-6,8H2,1-3H3/b9-7-
InChIKeyDBWUYWAYCASVNW-CLFYSBASSA-N
MW258.27 g/mol
LogP0.99
Rot. Bonds7

About 4-O-(2-butoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate

4-O-(2-butoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate (PubChem CID 139903574) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 4-O-(2-butoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate.

Molecular Properties

Compound Name4-O-(2-butoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate
PubChem CID139903574
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name4-O-(2-butoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate
SMILESCCCCOC(=O)COC(=O)/C=C(/C)C(=O)OC
InChIInChI=1S/C12H18O6/c1-4-5-6-17-11(14)8-18-10(13)7-9(2)12(15)16-3/h7H,4-6,8H2,1-3H3/b9-7-
InChIKeyDBWUYWAYCASVNW-CLFYSBASSA-N
XLogP0.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(2-butoxy-2-oxoethyl) (Z)-2-methylbut-2-enedioate
CID 139903679
4-O-butyl 1-O-methyl 2-methylbut-2-enedioate
CID 175490219
4-O-(2-ethoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate
CID 139903712
1-O-methyl 4-O-propyl 2-methylbut-2-enedioate
CID 175490226
4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035
1-O-hexyl 4-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate
CID 139903653
butyl (Z)-3-methyl-4-oxopent-2-enoate
CID 122472047
4-O-(2-methoxy-2-oxoethyl) 1-O-propan-2-yl (Z)-2-methylbut-2-enedioate
CID 139903707
dimethyl 2-methylbut-2-enedioate
CID 12045
1-O-dodecyl 6-O-methyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 139804937
butyl 3-hydroxybut-2-enoate
CID 86173564
azane;dimethyl (E)-2-methylbut-2-enedioate
CID 139366978

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-butoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate?
The IUPAC name of 4-O-(2-butoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate (CID 139903574) is 4-O-(2-butoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate.
What is the SMILES notation for 4-O-(2-butoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate?
The canonical SMILES for 4-O-(2-butoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate is CCCCOC(=O)COC(=O)/C=C(/C)C(=O)OC.
What is the InChIKey of 4-O-(2-butoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate?
The InChIKey is DBWUYWAYCASVNW-CLFYSBASSA-N. The full InChI is InChI=1S/C12H18O6/c1-4-5-6-17-11(14)8-18-10(13)7-9(2)12(15)16-3/h7H,4-6,8H2,1-3H3/b9-7-.
What are the key properties of 4-O-(2-butoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate?
4-O-(2-butoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate has a molecular weight of 258.27 g/mol, XLogP of 0.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-butoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate is sourced from PubChem (CID 139903574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).