methyl 4,8-dihydroxy-2-methylnon-2-enoate

C11H20O4 — CID 173440070

IUPACmethyl 4,8-dihydroxy-2-methylnon-2-enoate
SMILESCOC(=O)C(C)=CC(O)CCCC(C)O
InChIInChI=1S/C11H20O4/c1-8(11(14)15-3)7-10(13)6-4-5-9(2)12/h7,9-10,12-13H,4-6H2,1-3H3
InChIKeyIKUMMNMIEHPNEI-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.02
Rot. Bonds6

About methyl 4,8-dihydroxy-2-methylnon-2-enoate

methyl 4,8-dihydroxy-2-methylnon-2-enoate (PubChem CID 173440070) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is methyl 4,8-dihydroxy-2-methylnon-2-enoate.

Molecular Properties

Compound Namemethyl 4,8-dihydroxy-2-methylnon-2-enoate
PubChem CID173440070
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Namemethyl 4,8-dihydroxy-2-methylnon-2-enoate
SMILESCOC(=O)C(C)=CC(O)CCCC(C)O
InChIInChI=1S/C11H20O4/c1-8(11(14)15-3)7-10(13)6-4-5-9(2)12/h7,9-10,12-13H,4-6H2,1-3H3
InChIKeyIKUMMNMIEHPNEI-UHFFFAOYSA-N
XLogP1.02
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 ≤ 51.02
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-methylnon-2-enoate?
The IUPAC name of methyl 4,8-dihydroxy-2-methylnon-2-enoate (CID 173440070) is methyl 4,8-dihydroxy-2-methylnon-2-enoate.
What is the SMILES notation for methyl 4,8-dihydroxy-2-methylnon-2-enoate?
The canonical SMILES for methyl 4,8-dihydroxy-2-methylnon-2-enoate is COC(=O)C(C)=CC(O)CCCC(C)O.
What is the InChIKey of methyl 4,8-dihydroxy-2-methylnon-2-enoate?
The InChIKey is IKUMMNMIEHPNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-8(11(14)15-3)7-10(13)6-4-5-9(2)12/h7,9-10,12-13H,4-6H2,1-3H3.
What are the key properties of methyl 4,8-dihydroxy-2-methylnon-2-enoate?
methyl 4,8-dihydroxy-2-methylnon-2-enoate has a molecular weight of 216.28 g/mol, XLogP of 1.02, 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-methylnon-2-enoate is sourced from PubChem (CID 173440070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).