methyl 6-acetyloxy-3-ethenyl-2-hydroxyhexanoate

C11H18O5 — CID 10398952

IUPACmethyl 6-acetyloxy-3-ethenyl-2-hydroxyhexanoate
SMILESC=CC(CCCOC(C)=O)C(O)C(=O)OC
InChIInChI=1S/C11H18O5/c1-4-9(10(13)11(14)15-3)6-5-7-16-8(2)12/h4,9-10,13H,1,5-7H2,2-3H3
InChIKeyZGOJCWVRTSFIOG-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.67
Rot. Bonds7

About methyl 6-acetyloxy-3-ethenyl-2-hydroxyhexanoate

methyl 6-acetyloxy-3-ethenyl-2-hydroxyhexanoate (PubChem CID 10398952) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl 6-acetyloxy-3-ethenyl-2-hydroxyhexanoate.

Molecular Properties

Compound Namemethyl 6-acetyloxy-3-ethenyl-2-hydroxyhexanoate
PubChem CID10398952
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namemethyl 6-acetyloxy-3-ethenyl-2-hydroxyhexanoate
SMILESC=CC(CCCOC(C)=O)C(O)C(=O)OC
InChIInChI=1S/C11H18O5/c1-4-9(10(13)11(14)15-3)6-5-7-16-8(2)12/h4,9-10,13H,1,5-7H2,2-3H3
InChIKeyZGOJCWVRTSFIOG-UHFFFAOYSA-N
XLogP0.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-acetyloxy-3-ethenyl-2-hydroxyhexanoate?
The IUPAC name of methyl 6-acetyloxy-3-ethenyl-2-hydroxyhexanoate (CID 10398952) is methyl 6-acetyloxy-3-ethenyl-2-hydroxyhexanoate.
What is the SMILES notation for methyl 6-acetyloxy-3-ethenyl-2-hydroxyhexanoate?
The canonical SMILES for methyl 6-acetyloxy-3-ethenyl-2-hydroxyhexanoate is C=CC(CCCOC(C)=O)C(O)C(=O)OC.
What is the InChIKey of methyl 6-acetyloxy-3-ethenyl-2-hydroxyhexanoate?
The InChIKey is ZGOJCWVRTSFIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-4-9(10(13)11(14)15-3)6-5-7-16-8(2)12/h4,9-10,13H,1,5-7H2,2-3H3.
What are the key properties of methyl 6-acetyloxy-3-ethenyl-2-hydroxyhexanoate?
methyl 6-acetyloxy-3-ethenyl-2-hydroxyhexanoate has a molecular weight of 230.26 g/mol, XLogP of 0.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetyloxy-3-ethenyl-2-hydroxyhexanoate is sourced from PubChem (CID 10398952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).