methyl 2-acetyloxyhex-2-enoate

C9H14O4 — CID 57322991

IUPACmethyl 2-acetyloxyhex-2-enoate
SMILESCCCC=C(OC(C)=O)C(=O)OC
InChIInChI=1S/C9H14O4/c1-4-5-6-8(9(11)12-3)13-7(2)10/h6H,4-5H2,1-3H3
InChIKeyFLKAHYIYDPUHQJ-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.41
Rot. Bonds4

About methyl 2-acetyloxyhex-2-enoate

methyl 2-acetyloxyhex-2-enoate (PubChem CID 57322991) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl 2-acetyloxyhex-2-enoate.

Molecular Properties

Compound Namemethyl 2-acetyloxyhex-2-enoate
PubChem CID57322991
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl 2-acetyloxyhex-2-enoate
SMILESCCCC=C(OC(C)=O)C(=O)OC
InChIInChI=1S/C9H14O4/c1-4-5-6-8(9(11)12-3)13-7(2)10/h6H,4-5H2,1-3H3
InChIKeyFLKAHYIYDPUHQJ-UHFFFAOYSA-N
XLogP1.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxyhex-2-enoate?
The IUPAC name of methyl 2-acetyloxyhex-2-enoate (CID 57322991) is methyl 2-acetyloxyhex-2-enoate.
What is the SMILES notation for methyl 2-acetyloxyhex-2-enoate?
The canonical SMILES for methyl 2-acetyloxyhex-2-enoate is CCCC=C(OC(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetyloxyhex-2-enoate?
The InChIKey is FLKAHYIYDPUHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-5-6-8(9(11)12-3)13-7(2)10/h6H,4-5H2,1-3H3.
What are the key properties of methyl 2-acetyloxyhex-2-enoate?
methyl 2-acetyloxyhex-2-enoate has a molecular weight of 186.21 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxyhex-2-enoate is sourced from PubChem (CID 57322991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).