methyl (E)-3-hydroxy-6-methyl-2-methylideneoct-6-enoate

C11H18O3 — CID 102025618

IUPACmethyl (E)-3-hydroxy-6-methyl-2-methylideneoct-6-enoate
SMILESC=C(C(=O)OC)C(O)CC/C(C)=C/C
InChIInChI=1S/C11H18O3/c1-5-8(2)6-7-10(12)9(3)11(13)14-4/h5,10,12H,3,6-7H2,1-2,4H3/b8-5+
InChIKeyPGRYALIDGNCUPX-VMPITWQZSA-N
MW198.26 g/mol
LogP1.82
Rot. Bonds5

About methyl (E)-3-hydroxy-6-methyl-2-methylideneoct-6-enoate

methyl (E)-3-hydroxy-6-methyl-2-methylideneoct-6-enoate (PubChem CID 102025618) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl (E)-3-hydroxy-6-methyl-2-methylideneoct-6-enoate.

Molecular Properties

Compound Namemethyl (E)-3-hydroxy-6-methyl-2-methylideneoct-6-enoate
PubChem CID102025618
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl (E)-3-hydroxy-6-methyl-2-methylideneoct-6-enoate
SMILESC=C(C(=O)OC)C(O)CC/C(C)=C/C
InChIInChI=1S/C11H18O3/c1-5-8(2)6-7-10(12)9(3)11(13)14-4/h5,10,12H,3,6-7H2,1-2,4H3/b8-5+
InChIKeyPGRYALIDGNCUPX-VMPITWQZSA-N
XLogP1.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-hydroxy-6-methyl-2-methylideneoct-6-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-hydroxy-6-methyl-2-methylideneoct-6-enoate?
The IUPAC name of methyl (E)-3-hydroxy-6-methyl-2-methylideneoct-6-enoate (CID 102025618) is methyl (E)-3-hydroxy-6-methyl-2-methylideneoct-6-enoate.
What is the SMILES notation for methyl (E)-3-hydroxy-6-methyl-2-methylideneoct-6-enoate?
The canonical SMILES for methyl (E)-3-hydroxy-6-methyl-2-methylideneoct-6-enoate is C=C(C(=O)OC)C(O)CC/C(C)=C/C.
What is the InChIKey of methyl (E)-3-hydroxy-6-methyl-2-methylideneoct-6-enoate?
The InChIKey is PGRYALIDGNCUPX-VMPITWQZSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-8(2)6-7-10(12)9(3)11(13)14-4/h5,10,12H,3,6-7H2,1-2,4H3/b8-5+.
What are the key properties of methyl (E)-3-hydroxy-6-methyl-2-methylideneoct-6-enoate?
methyl (E)-3-hydroxy-6-methyl-2-methylideneoct-6-enoate has a molecular weight of 198.26 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-hydroxy-6-methyl-2-methylideneoct-6-enoate is sourced from PubChem (CID 102025618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).