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

C14H20O7 — CID 87705873

IUPAC4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-methyl (Z)-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-SREVYHEPSA-N
MW300.31 g/mol
LogP1.15
Rot. Bonds5

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

4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-methyl (Z)-but-2-enedioate (PubChem CID 87705873) 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 (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-methyl (Z)-but-2-enedioate
PubChem CID87705873
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-methyl (Z)-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-SREVYHEPSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-methyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-methyl (Z)-but-2-enedioate (CID 87705873) is 4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-methyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-methyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-methyl (Z)-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 (Z)-but-2-enedioate?
The InChIKey is UQNJBKQQXDHPIG-SREVYHEPSA-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 (Z)-but-2-enedioate?
4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-methyl (Z)-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 (Z)-but-2-enedioate is sourced from PubChem (CID 87705873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).