methyl 3-ethenyl-2-hydroxy-6-methoxyhexanoate

C10H18O4 — CID 10241946

IUPACmethyl 3-ethenyl-2-hydroxy-6-methoxyhexanoate
SMILESC=CC(CCCOC)C(O)C(=O)OC
InChIInChI=1S/C10H18O4/c1-4-8(6-5-7-13-2)9(11)10(12)14-3/h4,8-9,11H,1,5-7H2,2-3H3
InChIKeyFUJGVGHHALECNF-UHFFFAOYSA-N
MW202.25 g/mol
LogP0.75
Rot. Bonds7

About methyl 3-ethenyl-2-hydroxy-6-methoxyhexanoate

methyl 3-ethenyl-2-hydroxy-6-methoxyhexanoate (PubChem CID 10241946) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl 3-ethenyl-2-hydroxy-6-methoxyhexanoate.

Molecular Properties

Compound Namemethyl 3-ethenyl-2-hydroxy-6-methoxyhexanoate
PubChem CID10241946
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namemethyl 3-ethenyl-2-hydroxy-6-methoxyhexanoate
SMILESC=CC(CCCOC)C(O)C(=O)OC
InChIInChI=1S/C10H18O4/c1-4-8(6-5-7-13-2)9(11)10(12)14-3/h4,8-9,11H,1,5-7H2,2-3H3
InChIKeyFUJGVGHHALECNF-UHFFFAOYSA-N
XLogP0.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-ethenyl-2-hydroxy-6-methoxyhexanoate?
The IUPAC name of methyl 3-ethenyl-2-hydroxy-6-methoxyhexanoate (CID 10241946) is methyl 3-ethenyl-2-hydroxy-6-methoxyhexanoate.
What is the SMILES notation for methyl 3-ethenyl-2-hydroxy-6-methoxyhexanoate?
The canonical SMILES for methyl 3-ethenyl-2-hydroxy-6-methoxyhexanoate is C=CC(CCCOC)C(O)C(=O)OC.
What is the InChIKey of methyl 3-ethenyl-2-hydroxy-6-methoxyhexanoate?
The InChIKey is FUJGVGHHALECNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-4-8(6-5-7-13-2)9(11)10(12)14-3/h4,8-9,11H,1,5-7H2,2-3H3.
What are the key properties of methyl 3-ethenyl-2-hydroxy-6-methoxyhexanoate?
methyl 3-ethenyl-2-hydroxy-6-methoxyhexanoate has a molecular weight of 202.25 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethenyl-2-hydroxy-6-methoxyhexanoate is sourced from PubChem (CID 10241946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).