methyl (Z)-2-[5-(1,3-dioxan-2-yl)-2-methylphenoxy]-4-hydroxybut-2-enoate

C16H20O6 — CID 177296697

IUPACmethyl (Z)-2-[5-(1,3-dioxan-2-yl)-2-methylphenoxy]-4-hydroxybut-2-enoate
SMILESCOC(=O)/C(=C/CO)Oc1cc(C2OCCCO2)ccc1C
InChIInChI=1S/C16H20O6/c1-11-4-5-12(16-20-8-3-9-21-16)10-14(11)22-13(6-7-17)15(18)19-2/h4-6,10,16-17H,3,7-9H2,1-2H3/b13-6-
InChIKeyYDPAZRWUFCJJBB-MLPAPPSSSA-N
MW308.33 g/mol
LogP1.86
Rot. Bonds5

About methyl (Z)-2-[5-(1,3-dioxan-2-yl)-2-methylphenoxy]-4-hydroxybut-2-enoate

methyl (Z)-2-[5-(1,3-dioxan-2-yl)-2-methylphenoxy]-4-hydroxybut-2-enoate (PubChem CID 177296697) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl (Z)-2-[5-(1,3-dioxan-2-yl)-2-methylphenoxy]-4-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[5-(1,3-dioxan-2-yl)-2-methylphenoxy]-4-hydroxybut-2-enoate
PubChem CID177296697
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Namemethyl (Z)-2-[5-(1,3-dioxan-2-yl)-2-methylphenoxy]-4-hydroxybut-2-enoate
SMILESCOC(=O)/C(=C/CO)Oc1cc(C2OCCCO2)ccc1C
InChIInChI=1S/C16H20O6/c1-11-4-5-12(16-20-8-3-9-21-16)10-14(11)22-13(6-7-17)15(18)19-2/h4-6,10,16-17H,3,7-9H2,1-2H3/b13-6-
InChIKeyYDPAZRWUFCJJBB-MLPAPPSSSA-N
XLogP1.86
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[5-(1,3-dioxan-2-yl)-2-methylphenoxy]-4-hydroxybut-2-enoate?
The IUPAC name of methyl (Z)-2-[5-(1,3-dioxan-2-yl)-2-methylphenoxy]-4-hydroxybut-2-enoate (CID 177296697) is methyl (Z)-2-[5-(1,3-dioxan-2-yl)-2-methylphenoxy]-4-hydroxybut-2-enoate.
What is the SMILES notation for methyl (Z)-2-[5-(1,3-dioxan-2-yl)-2-methylphenoxy]-4-hydroxybut-2-enoate?
The canonical SMILES for methyl (Z)-2-[5-(1,3-dioxan-2-yl)-2-methylphenoxy]-4-hydroxybut-2-enoate is COC(=O)/C(=C/CO)Oc1cc(C2OCCCO2)ccc1C.
What is the InChIKey of methyl (Z)-2-[5-(1,3-dioxan-2-yl)-2-methylphenoxy]-4-hydroxybut-2-enoate?
The InChIKey is YDPAZRWUFCJJBB-MLPAPPSSSA-N. The full InChI is InChI=1S/C16H20O6/c1-11-4-5-12(16-20-8-3-9-21-16)10-14(11)22-13(6-7-17)15(18)19-2/h4-6,10,16-17H,3,7-9H2,1-2H3/b13-6-.
What are the key properties of methyl (Z)-2-[5-(1,3-dioxan-2-yl)-2-methylphenoxy]-4-hydroxybut-2-enoate?
methyl (Z)-2-[5-(1,3-dioxan-2-yl)-2-methylphenoxy]-4-hydroxybut-2-enoate has a molecular weight of 308.33 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[5-(1,3-dioxan-2-yl)-2-methylphenoxy]-4-hydroxybut-2-enoate is sourced from PubChem (CID 177296697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).