methyl 3-acetyloxy-2-methylideneheptanoate

C11H18O4 — CID 15683410

IUPACmethyl 3-acetyloxy-2-methylideneheptanoate
SMILESC=C(C(=O)OC)C(CCCC)OC(C)=O
InChIInChI=1S/C11H18O4/c1-5-6-7-10(15-9(3)12)8(2)11(13)14-4/h10H,2,5-7H2,1,3-4H3
InChIKeyLMMQUDZGANSLQM-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.84
Rot. Bonds6

About methyl 3-acetyloxy-2-methylideneheptanoate

methyl 3-acetyloxy-2-methylideneheptanoate (PubChem CID 15683410) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl 3-acetyloxy-2-methylideneheptanoate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-2-methylideneheptanoate
PubChem CID15683410
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl 3-acetyloxy-2-methylideneheptanoate
SMILESC=C(C(=O)OC)C(CCCC)OC(C)=O
InChIInChI=1S/C11H18O4/c1-5-6-7-10(15-9(3)12)8(2)11(13)14-4/h10H,2,5-7H2,1,3-4H3
InChIKeyLMMQUDZGANSLQM-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.84
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-methylideneheptanoate?
The IUPAC name of methyl 3-acetyloxy-2-methylideneheptanoate (CID 15683410) is methyl 3-acetyloxy-2-methylideneheptanoate.
What is the SMILES notation for methyl 3-acetyloxy-2-methylideneheptanoate?
The canonical SMILES for methyl 3-acetyloxy-2-methylideneheptanoate is C=C(C(=O)OC)C(CCCC)OC(C)=O.
What is the InChIKey of methyl 3-acetyloxy-2-methylideneheptanoate?
The InChIKey is LMMQUDZGANSLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-6-7-10(15-9(3)12)8(2)11(13)14-4/h10H,2,5-7H2,1,3-4H3.
What are the key properties of methyl 3-acetyloxy-2-methylideneheptanoate?
methyl 3-acetyloxy-2-methylideneheptanoate has a molecular weight of 214.26 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-2-methylideneheptanoate is sourced from PubChem (CID 15683410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).