4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate

C14H20O7 — CID 87705978

IUPAC4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC(C)C(=O)OC(=O)CC(C)(C)C
InChIInChI=1S/C14H20O7/c1-9(20-11(16)7-6-10(15)19-5)13(18)21-12(17)8-14(2,3)4/h6-7,9H,8H2,1-5H3/b7-6+
InChIKeyUQNJBKQQXDHPIG-VOTSOKGWSA-N
MW300.31 g/mol
LogP1.15
Rot. Bonds5

About 4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate

4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 87705978) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate
PubChem CID87705978
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC(C)C(=O)OC(=O)CC(C)(C)C
InChIInChI=1S/C14H20O7/c1-9(20-11(16)7-6-10(15)19-5)13(18)21-12(17)8-14(2,3)4/h6-7,9H,8H2,1-5H3/b7-6+
InChIKeyUQNJBKQQXDHPIG-VOTSOKGWSA-N
XLogP1.15
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
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-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] prop-2-enoate
CID 2794997
cis-But-2-enedioic acid bis-(1-ethoxycarbonyl-ethyl) ester
CID 5385493
Maleic acid bis[1-(butyloxycarbonyl)-ethyl] ester
CID 5385497
Maleic acid 1-butoxycarbonyl-ethyl ester butyl ester
CID 54598924
(-)-Bis[(S)-1-(ethoxycarbonyl)ethyl] fumarate
CID 11109863
cis-But-2-enedioic acid bis-(1-isobutoxycarbonyl-ethyl) ester
CID 5385496
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-4,4,4-trifluorobut-2-enoate
CID 44383880
Fumaric acid, butyl 3,3-dimethylbut-2-yl ester
CID 91722153
(-)-Bis(S)-1-(ethoxycarbonyl)ethyl fumarate
CID 347505
(S)-4,4-dimethyl-2-oxotetrahydrofuran-3-yl acrylate
CID 737020
Acrylic acid 4,4-dimethyl-2-oxo-tetrahydro-furan-3-yl ester
CID 3529221
bis(1-methoxy-1-oxopropan-2-yl) (E)-but-2-enedioate
CID 14382833

Frequently Asked Questions

What is the IUPAC name of 4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate (CID 87705978) is 4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OC(C)C(=O)OC(=O)CC(C)(C)C.
What is the InChIKey of 4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is UQNJBKQQXDHPIG-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H20O7/c1-9(20-11(16)7-6-10(15)19-5)13(18)21-12(17)8-14(2,3)4/h6-7,9H,8H2,1-5H3/b7-6+.
What are the key properties of 4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate?
4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 300.31 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 87705978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).