methyl 3-acetyloxy-5-methyl-2-methylidenehexanoate

C11H18O4 — CID 10727363

IUPACmethyl 3-acetyloxy-5-methyl-2-methylidenehexanoate
SMILESC=C(C(=O)OC)C(CC(C)C)OC(C)=O
InChIInChI=1S/C11H18O4/c1-7(2)6-10(15-9(4)12)8(3)11(13)14-5/h7,10H,3,6H2,1-2,4-5H3
InChIKeyBDTFPZXEFTXHIJ-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.69
Rot. Bonds5

About methyl 3-acetyloxy-5-methyl-2-methylidenehexanoate

methyl 3-acetyloxy-5-methyl-2-methylidenehexanoate (PubChem CID 10727363) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl 3-acetyloxy-5-methyl-2-methylidenehexanoate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-5-methyl-2-methylidenehexanoate
PubChem CID10727363
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl 3-acetyloxy-5-methyl-2-methylidenehexanoate
SMILESC=C(C(=O)OC)C(CC(C)C)OC(C)=O
InChIInChI=1S/C11H18O4/c1-7(2)6-10(15-9(4)12)8(3)11(13)14-5/h7,10H,3,6H2,1-2,4-5H3
InChIKeyBDTFPZXEFTXHIJ-UHFFFAOYSA-N
XLogP1.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.69
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-5-methyl-2-methylidenehexanoate?
The IUPAC name of methyl 3-acetyloxy-5-methyl-2-methylidenehexanoate (CID 10727363) is methyl 3-acetyloxy-5-methyl-2-methylidenehexanoate.
What is the SMILES notation for methyl 3-acetyloxy-5-methyl-2-methylidenehexanoate?
The canonical SMILES for methyl 3-acetyloxy-5-methyl-2-methylidenehexanoate is C=C(C(=O)OC)C(CC(C)C)OC(C)=O.
What is the InChIKey of methyl 3-acetyloxy-5-methyl-2-methylidenehexanoate?
The InChIKey is BDTFPZXEFTXHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-7(2)6-10(15-9(4)12)8(3)11(13)14-5/h7,10H,3,6H2,1-2,4-5H3.
What are the key properties of methyl 3-acetyloxy-5-methyl-2-methylidenehexanoate?
methyl 3-acetyloxy-5-methyl-2-methylidenehexanoate has a molecular weight of 214.26 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-5-methyl-2-methylidenehexanoate is sourced from PubChem (CID 10727363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).