methyl 3-acetyloxy-2-methylideneoct-4-ynoate

C12H16O4 — CID 102308545

IUPACmethyl 3-acetyloxy-2-methylideneoct-4-ynoate
SMILESC=C(C(=O)OC)C(C#CCCC)OC(C)=O
InChIInChI=1S/C12H16O4/c1-5-6-7-8-11(16-10(3)13)9(2)12(14)15-4/h11H,2,5-6H2,1,3-4H3
InChIKeyGIKBBDYPEKOQNA-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.45
Rot. Bonds4

About methyl 3-acetyloxy-2-methylideneoct-4-ynoate

methyl 3-acetyloxy-2-methylideneoct-4-ynoate (PubChem CID 102308545) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 3-acetyloxy-2-methylideneoct-4-ynoate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-2-methylideneoct-4-ynoate
PubChem CID102308545
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 3-acetyloxy-2-methylideneoct-4-ynoate
SMILESC=C(C(=O)OC)C(C#CCCC)OC(C)=O
InChIInChI=1S/C12H16O4/c1-5-6-7-8-11(16-10(3)13)9(2)12(14)15-4/h11H,2,5-6H2,1,3-4H3
InChIKeyGIKBBDYPEKOQNA-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-2-methylideneoct-4-ynoate?
The IUPAC name of methyl 3-acetyloxy-2-methylideneoct-4-ynoate (CID 102308545) is methyl 3-acetyloxy-2-methylideneoct-4-ynoate.
What is the SMILES notation for methyl 3-acetyloxy-2-methylideneoct-4-ynoate?
The canonical SMILES for methyl 3-acetyloxy-2-methylideneoct-4-ynoate is C=C(C(=O)OC)C(C#CCCC)OC(C)=O.
What is the InChIKey of methyl 3-acetyloxy-2-methylideneoct-4-ynoate?
The InChIKey is GIKBBDYPEKOQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-5-6-7-8-11(16-10(3)13)9(2)12(14)15-4/h11H,2,5-6H2,1,3-4H3.
What are the key properties of methyl 3-acetyloxy-2-methylideneoct-4-ynoate?
methyl 3-acetyloxy-2-methylideneoct-4-ynoate has a molecular weight of 224.26 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-2-methylideneoct-4-ynoate is sourced from PubChem (CID 102308545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).