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

C15H22O7 — CID 87705917

IUPAC4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-ethyl (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)OC(C)C(=O)OC(=O)CC(C)(C)C
InChIInChI=1S/C15H22O7/c1-6-20-11(16)7-8-12(17)21-10(2)14(19)22-13(18)9-15(3,4)5/h7-8,10H,6,9H2,1-5H3/b8-7-
InChIKeyDDXYDVFGRRRZSP-FPLPWBNLSA-N
MW314.33 g/mol
LogP1.54
Rot. Bonds6

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

4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-ethyl (Z)-but-2-enedioate (PubChem CID 87705917) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is 4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-ethyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-ethyl (Z)-but-2-enedioate
PubChem CID87705917
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-ethyl (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)OC(C)C(=O)OC(=O)CC(C)(C)C
InChIInChI=1S/C15H22O7/c1-6-20-11(16)7-8-12(17)21-10(2)14(19)22-13(18)9-15(3,4)5/h7-8,10H,6,9H2,1-5H3/b8-7-
InChIKeyDDXYDVFGRRRZSP-FPLPWBNLSA-N
XLogP1.54
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.54
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-ethyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-ethyl (Z)-but-2-enedioate (CID 87705917) is 4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-ethyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-ethyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-ethyl (Z)-but-2-enedioate is CCOC(=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-ethyl (Z)-but-2-enedioate?
The InChIKey is DDXYDVFGRRRZSP-FPLPWBNLSA-N. The full InChI is InChI=1S/C15H22O7/c1-6-20-11(16)7-8-12(17)21-10(2)14(19)22-13(18)9-15(3,4)5/h7-8,10H,6,9H2,1-5H3/b8-7-.
What are the key properties of 4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-ethyl (Z)-but-2-enedioate?
4-O-[1-(3,3-dimethylbutanoyloxy)-1-oxopropan-2-yl] 1-O-ethyl (Z)-but-2-enedioate has a molecular weight of 314.33 g/mol, XLogP of 1.54, 6 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-ethyl (Z)-but-2-enedioate is sourced from PubChem (CID 87705917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).