methyl (E)-3-acetyloxy-4-methyl-2-methylidenehex-4-enoate

C11H16O4 — CID 101370996

IUPACmethyl (E)-3-acetyloxy-4-methyl-2-methylidenehex-4-enoate
SMILESC=C(C(=O)OC)C(OC(C)=O)/C(C)=C/C
InChIInChI=1S/C11H16O4/c1-6-7(2)10(15-9(4)12)8(3)11(13)14-5/h6,10H,3H2,1-2,4-5H3/b7-6+
InChIKeyUUHOHWDJZBIICD-VOTSOKGWSA-N
MW212.24 g/mol
LogP1.61
Rot. Bonds4

About methyl (E)-3-acetyloxy-4-methyl-2-methylidenehex-4-enoate

methyl (E)-3-acetyloxy-4-methyl-2-methylidenehex-4-enoate (PubChem CID 101370996) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl (E)-3-acetyloxy-4-methyl-2-methylidenehex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-3-acetyloxy-4-methyl-2-methylidenehex-4-enoate
PubChem CID101370996
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl (E)-3-acetyloxy-4-methyl-2-methylidenehex-4-enoate
SMILESC=C(C(=O)OC)C(OC(C)=O)/C(C)=C/C
InChIInChI=1S/C11H16O4/c1-6-7(2)10(15-9(4)12)8(3)11(13)14-5/h6,10H,3H2,1-2,4-5H3/b7-6+
InChIKeyUUHOHWDJZBIICD-VOTSOKGWSA-N
XLogP1.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (E)-3-acetyloxy-4-methyl-2-methylidenehex-4-enoate?
The IUPAC name of methyl (E)-3-acetyloxy-4-methyl-2-methylidenehex-4-enoate (CID 101370996) is methyl (E)-3-acetyloxy-4-methyl-2-methylidenehex-4-enoate.
What is the SMILES notation for methyl (E)-3-acetyloxy-4-methyl-2-methylidenehex-4-enoate?
The canonical SMILES for methyl (E)-3-acetyloxy-4-methyl-2-methylidenehex-4-enoate is C=C(C(=O)OC)C(OC(C)=O)/C(C)=C/C.
What is the InChIKey of methyl (E)-3-acetyloxy-4-methyl-2-methylidenehex-4-enoate?
The InChIKey is UUHOHWDJZBIICD-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H16O4/c1-6-7(2)10(15-9(4)12)8(3)11(13)14-5/h6,10H,3H2,1-2,4-5H3/b7-6+.
What are the key properties of methyl (E)-3-acetyloxy-4-methyl-2-methylidenehex-4-enoate?
methyl (E)-3-acetyloxy-4-methyl-2-methylidenehex-4-enoate has a molecular weight of 212.24 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-acetyloxy-4-methyl-2-methylidenehex-4-enoate is sourced from PubChem (CID 101370996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).