methyl 3-hydroxy-4,6-dimethyl-2-methylideneheptanoate

C11H20O3 — CID 59127828

IUPACmethyl 3-hydroxy-4,6-dimethyl-2-methylideneheptanoate
SMILESC=C(C(=O)OC)C(O)C(C)CC(C)C
InChIInChI=1S/C11H20O3/c1-7(2)6-8(3)10(12)9(4)11(13)14-5/h7-8,10,12H,4,6H2,1-3,5H3
InChIKeyIRBVGQOFEDGVOJ-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.76
Rot. Bonds5

About methyl 3-hydroxy-4,6-dimethyl-2-methylideneheptanoate

methyl 3-hydroxy-4,6-dimethyl-2-methylideneheptanoate (PubChem CID 59127828) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is methyl 3-hydroxy-4,6-dimethyl-2-methylideneheptanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4,6-dimethyl-2-methylideneheptanoate
PubChem CID59127828
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namemethyl 3-hydroxy-4,6-dimethyl-2-methylideneheptanoate
SMILESC=C(C(=O)OC)C(O)C(C)CC(C)C
InChIInChI=1S/C11H20O3/c1-7(2)6-8(3)10(12)9(4)11(13)14-5/h7-8,10,12H,4,6H2,1-3,5H3
InChIKeyIRBVGQOFEDGVOJ-UHFFFAOYSA-N
XLogP1.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-hydroxy-4,6-dimethyl-2-methylideneheptanoate?
The IUPAC name of methyl 3-hydroxy-4,6-dimethyl-2-methylideneheptanoate (CID 59127828) is methyl 3-hydroxy-4,6-dimethyl-2-methylideneheptanoate.
What is the SMILES notation for methyl 3-hydroxy-4,6-dimethyl-2-methylideneheptanoate?
The canonical SMILES for methyl 3-hydroxy-4,6-dimethyl-2-methylideneheptanoate is C=C(C(=O)OC)C(O)C(C)CC(C)C.
What is the InChIKey of methyl 3-hydroxy-4,6-dimethyl-2-methylideneheptanoate?
The InChIKey is IRBVGQOFEDGVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-7(2)6-8(3)10(12)9(4)11(13)14-5/h7-8,10,12H,4,6H2,1-3,5H3.
What are the key properties of methyl 3-hydroxy-4,6-dimethyl-2-methylideneheptanoate?
methyl 3-hydroxy-4,6-dimethyl-2-methylideneheptanoate has a molecular weight of 200.28 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4,6-dimethyl-2-methylideneheptanoate is sourced from PubChem (CID 59127828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).