4-O-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl] 1-O-ethyl but-2-enedioate

C14H20O7 — CID 91262024

IUPAC4-O-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl] 1-O-ethyl but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OCC(=O)OC(=O)CC(C)(C)C
InChIInChI=1S/C14H20O7/c1-5-19-10(15)6-7-11(16)20-9-13(18)21-12(17)8-14(2,3)4/h6-7H,5,8-9H2,1-4H3
InChIKeyNHTCDWCKVKHLFR-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.15
Rot. Bonds6

About 4-O-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl] 1-O-ethyl but-2-enedioate

4-O-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl] 1-O-ethyl but-2-enedioate (PubChem CID 91262024) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-O-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl] 1-O-ethyl but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl] 1-O-ethyl but-2-enedioate
PubChem CID91262024
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name4-O-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl] 1-O-ethyl but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OCC(=O)OC(=O)CC(C)(C)C
InChIInChI=1S/C14H20O7/c1-5-19-10(15)6-7-11(16)20-9-13(18)21-12(17)8-14(2,3)4/h6-7H,5,8-9H2,1-4H3
InChIKeyNHTCDWCKVKHLFR-UHFFFAOYSA-N
XLogP1.15
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl] 1-O-ethyl but-2-enedioate with MolForge

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Related Compounds

bis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate
CID 139903578
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
4-O-[5-(3,3-dimethylbutanoyloxy)-5-oxopentyl] 1-O-methyl but-2-enedioate
CID 90753854
4-O-[2-(2,2-dimethylpropanoyloxy)-2-oxoethyl] 1-O-methyl but-2-enedioate
CID 91552122
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate
CID 175217873
ethyl (Z)-4-oxohex-2-enoate
CID 10725597
(2-ethoxy-2-oxoethyl) (E)-but-2-enoate
CID 22635026
4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
CID 174825122
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl] 1-O-ethyl but-2-enedioate?
The IUPAC name of 4-O-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl] 1-O-ethyl but-2-enedioate (CID 91262024) is 4-O-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl] 1-O-ethyl but-2-enedioate.
What is the SMILES notation for 4-O-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl] 1-O-ethyl but-2-enedioate?
The canonical SMILES for 4-O-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl] 1-O-ethyl but-2-enedioate is CCOC(=O)C=CC(=O)OCC(=O)OC(=O)CC(C)(C)C.
What is the InChIKey of 4-O-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl] 1-O-ethyl but-2-enedioate?
The InChIKey is NHTCDWCKVKHLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O7/c1-5-19-10(15)6-7-11(16)20-9-13(18)21-12(17)8-14(2,3)4/h6-7H,5,8-9H2,1-4H3.
What are the key properties of 4-O-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl] 1-O-ethyl but-2-enedioate?
4-O-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl] 1-O-ethyl but-2-enedioate has a molecular weight of 300.31 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl] 1-O-ethyl but-2-enedioate is sourced from PubChem (CID 91262024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).