methyl 2-acetyloxy-2-but-3-enoxyacetate

C9H14O5 — CID 14176505

IUPACmethyl 2-acetyloxy-2-but-3-enoxyacetate
SMILESC=CCCOC(OC(C)=O)C(=O)OC
InChIInChI=1S/C9H14O5/c1-4-5-6-13-9(8(11)12-3)14-7(2)10/h4,9H,1,5-6H2,2-3H3
InChIKeyNGBVAYGLTGHFDI-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.64
Rot. Bonds6

About methyl 2-acetyloxy-2-but-3-enoxyacetate

methyl 2-acetyloxy-2-but-3-enoxyacetate (PubChem CID 14176505) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is methyl 2-acetyloxy-2-but-3-enoxyacetate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-2-but-3-enoxyacetate
PubChem CID14176505
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Namemethyl 2-acetyloxy-2-but-3-enoxyacetate
SMILESC=CCCOC(OC(C)=O)C(=O)OC
InChIInChI=1S/C9H14O5/c1-4-5-6-13-9(8(11)12-3)14-7(2)10/h4,9H,1,5-6H2,2-3H3
InChIKeyNGBVAYGLTGHFDI-UHFFFAOYSA-N
XLogP0.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-2-but-3-enoxyacetate?
The IUPAC name of methyl 2-acetyloxy-2-but-3-enoxyacetate (CID 14176505) is methyl 2-acetyloxy-2-but-3-enoxyacetate.
What is the SMILES notation for methyl 2-acetyloxy-2-but-3-enoxyacetate?
The canonical SMILES for methyl 2-acetyloxy-2-but-3-enoxyacetate is C=CCCOC(OC(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetyloxy-2-but-3-enoxyacetate?
The InChIKey is NGBVAYGLTGHFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-4-5-6-13-9(8(11)12-3)14-7(2)10/h4,9H,1,5-6H2,2-3H3.
What are the key properties of methyl 2-acetyloxy-2-but-3-enoxyacetate?
methyl 2-acetyloxy-2-but-3-enoxyacetate has a molecular weight of 202.21 g/mol, XLogP of 0.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-2-but-3-enoxyacetate is sourced from PubChem (CID 14176505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).