methyl 3-acetyloxy-2-methylideneoctanoate

C12H20O4 — CID 11458828

IUPACmethyl 3-acetyloxy-2-methylideneoctanoate
SMILESC=C(C(=O)OC)C(CCCCC)OC(C)=O
InChIInChI=1S/C12H20O4/c1-5-6-7-8-11(16-10(3)13)9(2)12(14)15-4/h11H,2,5-8H2,1,3-4H3
InChIKeyDUJDTKFEVNETQO-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.23
Rot. Bonds7

About methyl 3-acetyloxy-2-methylideneoctanoate

methyl 3-acetyloxy-2-methylideneoctanoate (PubChem CID 11458828) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 3-acetyloxy-2-methylideneoctanoate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-2-methylideneoctanoate
PubChem CID11458828
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl 3-acetyloxy-2-methylideneoctanoate
SMILESC=C(C(=O)OC)C(CCCCC)OC(C)=O
InChIInChI=1S/C12H20O4/c1-5-6-7-8-11(16-10(3)13)9(2)12(14)15-4/h11H,2,5-8H2,1,3-4H3
InChIKeyDUJDTKFEVNETQO-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3-acetyloxy-2-methylideneoctanoate?
The IUPAC name of methyl 3-acetyloxy-2-methylideneoctanoate (CID 11458828) is methyl 3-acetyloxy-2-methylideneoctanoate.
What is the SMILES notation for methyl 3-acetyloxy-2-methylideneoctanoate?
The canonical SMILES for methyl 3-acetyloxy-2-methylideneoctanoate is C=C(C(=O)OC)C(CCCCC)OC(C)=O.
What is the InChIKey of methyl 3-acetyloxy-2-methylideneoctanoate?
The InChIKey is DUJDTKFEVNETQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-6-7-8-11(16-10(3)13)9(2)12(14)15-4/h11H,2,5-8H2,1,3-4H3.
What are the key properties of methyl 3-acetyloxy-2-methylideneoctanoate?
methyl 3-acetyloxy-2-methylideneoctanoate has a molecular weight of 228.29 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-2-methylideneoctanoate is sourced from PubChem (CID 11458828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).