4-O-[1-(3-hydroxyphenoxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate

C14H14O7 — CID 69125067

IUPAC4-O-[1-(3-hydroxyphenoxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC(C)C(=O)Oc1cccc(O)c1
InChIInChI=1S/C14H14O7/c1-9(20-13(17)7-6-12(16)19-2)14(18)21-11-5-3-4-10(15)8-11/h3-9,15H,1-2H3/b7-6+
InChIKeyVFVCUUVTYYHURE-VOTSOKGWSA-N
MW294.26 g/mol
LogP0.96
Rot. Bonds5

About 4-O-[1-(3-hydroxyphenoxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate

4-O-[1-(3-hydroxyphenoxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 69125067) has the molecular formula C14H14O7 and a molecular weight of 294.26 g/mol. Its IUPAC name is 4-O-[1-(3-hydroxyphenoxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[1-(3-hydroxyphenoxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate
PubChem CID69125067
Molecular FormulaC14H14O7
Molecular Weight294.26 g/mol
Exact Mass294.07
IUPAC Name4-O-[1-(3-hydroxyphenoxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC(C)C(=O)Oc1cccc(O)c1
InChIInChI=1S/C14H14O7/c1-9(20-13(17)7-6-12(16)19-2)14(18)21-11-5-3-4-10(15)8-11/h3-9,15H,1-2H3/b7-6+
InChIKeyVFVCUUVTYYHURE-VOTSOKGWSA-N
XLogP0.96
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-hydroxyphenyl) 2-oxoacetate
CID 174444543
(Z)-4-(3-hydroxyphenoxy)-4-oxobut-2-enoic acid
CID 150587214
bis(3-hydroxyphenyl) 2,3-dihydroxybutanedioate
CID 66768995
1-O-ethyl 4-O-[2-(3-hydroxyphenoxy)-2-oxoethyl] (Z)-but-2-enedioate
CID 69125146
benzene-1,3-diol;3-propan-2-yloxyphenol
CID 159090607
(3-hydroxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101102620
1-O-methyl 4-O-[1-oxo-1-(2-phenylacetyl)oxypropan-2-yl] (Z)-but-2-enedioate
CID 87706748
phenyl (2S)-2-methoxypropanoate
CID 12621314
methyl (2Z,4E)-5-(3-hydroxyphenyl)penta-2,4-dienoate
CID 115023302
2-(3-hydroxyphenoxy)-N-propylpropanamide
CID 43143504
(3-hydroxyphenyl) 2-oxopropanoate
CID 22361380
2-(3-hydroxyphenoxy)-N-(3-methoxypropyl)propanamide
CID 43326339

Frequently Asked Questions

What is the IUPAC name of 4-O-[1-(3-hydroxyphenoxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[1-(3-hydroxyphenoxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate (CID 69125067) is 4-O-[1-(3-hydroxyphenoxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[1-(3-hydroxyphenoxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[1-(3-hydroxyphenoxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OC(C)C(=O)Oc1cccc(O)c1.
What is the InChIKey of 4-O-[1-(3-hydroxyphenoxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is VFVCUUVTYYHURE-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H14O7/c1-9(20-13(17)7-6-12(16)19-2)14(18)21-11-5-3-4-10(15)8-11/h3-9,15H,1-2H3/b7-6+.
What are the key properties of 4-O-[1-(3-hydroxyphenoxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate?
4-O-[1-(3-hydroxyphenoxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 294.26 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[1-(3-hydroxyphenoxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 69125067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).