methyl 3-acetyloxy-2-methylidenehexanoate

C10H16O4 — CID 10330402

IUPACmethyl 3-acetyloxy-2-methylidenehexanoate
SMILESC=C(C(=O)OC)C(CCC)OC(C)=O
InChIInChI=1S/C10H16O4/c1-5-6-9(14-8(3)11)7(2)10(12)13-4/h9H,2,5-6H2,1,3-4H3
InChIKeyGSNPFCFUDGEFNR-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.45
Rot. Bonds5

About methyl 3-acetyloxy-2-methylidenehexanoate

methyl 3-acetyloxy-2-methylidenehexanoate (PubChem CID 10330402) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is methyl 3-acetyloxy-2-methylidenehexanoate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-2-methylidenehexanoate
PubChem CID10330402
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namemethyl 3-acetyloxy-2-methylidenehexanoate
SMILESC=C(C(=O)OC)C(CCC)OC(C)=O
InChIInChI=1S/C10H16O4/c1-5-6-9(14-8(3)11)7(2)10(12)13-4/h9H,2,5-6H2,1,3-4H3
InChIKeyGSNPFCFUDGEFNR-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-methylidenehexanoate?
The IUPAC name of methyl 3-acetyloxy-2-methylidenehexanoate (CID 10330402) is methyl 3-acetyloxy-2-methylidenehexanoate.
What is the SMILES notation for methyl 3-acetyloxy-2-methylidenehexanoate?
The canonical SMILES for methyl 3-acetyloxy-2-methylidenehexanoate is C=C(C(=O)OC)C(CCC)OC(C)=O.
What is the InChIKey of methyl 3-acetyloxy-2-methylidenehexanoate?
The InChIKey is GSNPFCFUDGEFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-6-9(14-8(3)11)7(2)10(12)13-4/h9H,2,5-6H2,1,3-4H3.
What are the key properties of methyl 3-acetyloxy-2-methylidenehexanoate?
methyl 3-acetyloxy-2-methylidenehexanoate has a molecular weight of 200.23 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-2-methylidenehexanoate is sourced from PubChem (CID 10330402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).