methyl 4,8-dihydroxy-2,6-dimethyloct-2-enoate

C11H20O4 — CID 57229891

IUPACmethyl 4,8-dihydroxy-2,6-dimethyloct-2-enoate
SMILESCOC(=O)C(C)=CC(O)CC(C)CCO
InChIInChI=1S/C11H20O4/c1-8(4-5-12)6-10(13)7-9(2)11(14)15-3/h7-8,10,12-13H,4-6H2,1-3H3
InChIKeyWFPTXQJDBVGRDE-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.88
Rot. Bonds6

About methyl 4,8-dihydroxy-2,6-dimethyloct-2-enoate

methyl 4,8-dihydroxy-2,6-dimethyloct-2-enoate (PubChem CID 57229891) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is methyl 4,8-dihydroxy-2,6-dimethyloct-2-enoate.

Molecular Properties

Compound Namemethyl 4,8-dihydroxy-2,6-dimethyloct-2-enoate
PubChem CID57229891
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Namemethyl 4,8-dihydroxy-2,6-dimethyloct-2-enoate
SMILESCOC(=O)C(C)=CC(O)CC(C)CCO
InChIInChI=1S/C11H20O4/c1-8(4-5-12)6-10(13)7-9(2)11(14)15-3/h7-8,10,12-13H,4-6H2,1-3H3
InChIKeyWFPTXQJDBVGRDE-UHFFFAOYSA-N
XLogP0.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.88
H-Bond Donors ≤ 52
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 4,8-dihydroxy-2,6-dimethyloct-2-enoate?
The IUPAC name of methyl 4,8-dihydroxy-2,6-dimethyloct-2-enoate (CID 57229891) is methyl 4,8-dihydroxy-2,6-dimethyloct-2-enoate.
What is the SMILES notation for methyl 4,8-dihydroxy-2,6-dimethyloct-2-enoate?
The canonical SMILES for methyl 4,8-dihydroxy-2,6-dimethyloct-2-enoate is COC(=O)C(C)=CC(O)CC(C)CCO.
What is the InChIKey of methyl 4,8-dihydroxy-2,6-dimethyloct-2-enoate?
The InChIKey is WFPTXQJDBVGRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-8(4-5-12)6-10(13)7-9(2)11(14)15-3/h7-8,10,12-13H,4-6H2,1-3H3.
What are the key properties of methyl 4,8-dihydroxy-2,6-dimethyloct-2-enoate?
methyl 4,8-dihydroxy-2,6-dimethyloct-2-enoate has a molecular weight of 216.28 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,8-dihydroxy-2,6-dimethyloct-2-enoate is sourced from PubChem (CID 57229891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).