(Z)-4-(3-methoxyphenoxy)-4-oxobut-2-enoic acid

C11H10O5 — CID 21203952

IUPAC(Z)-4-(3-methoxyphenoxy)-4-oxobut-2-enoic acid
SMILESCOc1cccc(OC(=O)/C=C\C(=O)O)c1
InChIInChI=1S/C11H10O5/c1-15-8-3-2-4-9(7-8)16-11(14)6-5-10(12)13/h2-7H,1H3,(H,12,13)/b6-5-
InChIKeySXPRADYFKKVRDS-WAYWQWQTSA-N
MW222.20 g/mol
LogP1.24
Rot. Bonds4

About (Z)-4-(3-methoxyphenoxy)-4-oxobut-2-enoic acid

(Z)-4-(3-methoxyphenoxy)-4-oxobut-2-enoic acid (PubChem CID 21203952) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is (Z)-4-(3-methoxyphenoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(3-methoxyphenoxy)-4-oxobut-2-enoic acid
PubChem CID21203952
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name(Z)-4-(3-methoxyphenoxy)-4-oxobut-2-enoic acid
SMILESCOc1cccc(OC(=O)/C=C\C(=O)O)c1
InChIInChI=1S/C11H10O5/c1-15-8-3-2-4-9(7-8)16-11(14)6-5-10(12)13/h2-7H,1H3,(H,12,13)/b6-5-
InChIKeySXPRADYFKKVRDS-WAYWQWQTSA-N
XLogP1.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(Z)-4-(3-hydroxyphenoxy)-4-oxobut-2-enoic acid
CID 150587214
[3-(4-oxopent-2-enoyloxy)phenyl] 4-oxopent-2-enoate
CID 140692483
(3-methoxyphenyl) 3-ethoxyprop-2-enoate
CID 131843622
mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
CID 67065285
4-O-(3-hydroxy-5-methoxyphenyl) 1-O-phenyl (E)-but-2-enedioate
CID 130411741
bis(3-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91738938
ethane;(3-methoxyphenyl) methyl carbonate
CID 91439212
(2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid
CID 86306504
3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987008
4-oxo-4-pyridin-3-yloxybut-2-enoic acid
CID 57184664
(3-methoxyphenyl) but-3-enoate
CID 70109431
azane;1,3-dimethoxybenzene
CID 70210283

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3-methoxyphenoxy)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(3-methoxyphenoxy)-4-oxobut-2-enoic acid (CID 21203952) is (Z)-4-(3-methoxyphenoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(3-methoxyphenoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(3-methoxyphenoxy)-4-oxobut-2-enoic acid is COc1cccc(OC(=O)/C=C\C(=O)O)c1.
What is the InChIKey of (Z)-4-(3-methoxyphenoxy)-4-oxobut-2-enoic acid?
The InChIKey is SXPRADYFKKVRDS-WAYWQWQTSA-N. The full InChI is InChI=1S/C11H10O5/c1-15-8-3-2-4-9(7-8)16-11(14)6-5-10(12)13/h2-7H,1H3,(H,12,13)/b6-5-.
What are the key properties of (Z)-4-(3-methoxyphenoxy)-4-oxobut-2-enoic acid?
(Z)-4-(3-methoxyphenoxy)-4-oxobut-2-enoic acid has a molecular weight of 222.20 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-methoxyphenoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 21203952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).