methyl 5,6-dihydroxy-2-methylidenehexanoate

C8H14O4 — CID 54529161

IUPACmethyl 5,6-dihydroxy-2-methylidenehexanoate
SMILESC=C(CCC(O)CO)C(=O)OC
InChIInChI=1S/C8H14O4/c1-6(8(11)12-2)3-4-7(10)5-9/h7,9-10H,1,3-5H2,2H3
InChIKeyYVGJDZOBKTVNAM-UHFFFAOYSA-N
MW174.20 g/mol
LogP-0.15
Rot. Bonds5

About methyl 5,6-dihydroxy-2-methylidenehexanoate

methyl 5,6-dihydroxy-2-methylidenehexanoate (PubChem CID 54529161) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is methyl 5,6-dihydroxy-2-methylidenehexanoate.

Molecular Properties

Compound Namemethyl 5,6-dihydroxy-2-methylidenehexanoate
PubChem CID54529161
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Namemethyl 5,6-dihydroxy-2-methylidenehexanoate
SMILESC=C(CCC(O)CO)C(=O)OC
InChIInChI=1S/C8H14O4/c1-6(8(11)12-2)3-4-7(10)5-9/h7,9-10H,1,3-5H2,2H3
InChIKeyYVGJDZOBKTVNAM-UHFFFAOYSA-N
XLogP-0.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.15
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 5,6-dihydroxy-2-methylidenehexanoate?
The IUPAC name of methyl 5,6-dihydroxy-2-methylidenehexanoate (CID 54529161) is methyl 5,6-dihydroxy-2-methylidenehexanoate.
What is the SMILES notation for methyl 5,6-dihydroxy-2-methylidenehexanoate?
The canonical SMILES for methyl 5,6-dihydroxy-2-methylidenehexanoate is C=C(CCC(O)CO)C(=O)OC.
What is the InChIKey of methyl 5,6-dihydroxy-2-methylidenehexanoate?
The InChIKey is YVGJDZOBKTVNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-6(8(11)12-2)3-4-7(10)5-9/h7,9-10H,1,3-5H2,2H3.
What are the key properties of methyl 5,6-dihydroxy-2-methylidenehexanoate?
methyl 5,6-dihydroxy-2-methylidenehexanoate has a molecular weight of 174.20 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6-dihydroxy-2-methylidenehexanoate is sourced from PubChem (CID 54529161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).