4-[(E)-2-carboxyethenyl]-3-methylphenolate

C10H9O3- — CID 54694662

IUPAC4-[(E)-2-carboxyethenyl]-3-methylphenolate
SMILESCc1cc([O-])ccc1/C=C/C(=O)O
InChIInChI=1S/C10H10O3/c1-7-6-9(11)4-2-8(7)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/p-1/b5-3+
InChIKeyALVCCGIUMNTRJV-HWKANZROSA-M
MW177.18 g/mol
LogP1.17
Rot. Bonds2

About 4-[(E)-2-carboxyethenyl]-3-methylphenolate

4-[(E)-2-carboxyethenyl]-3-methylphenolate (PubChem CID 54694662) has the molecular formula C10H9O3- and a molecular weight of 177.18 g/mol. Its IUPAC name is 4-[(E)-2-carboxyethenyl]-3-methylphenolate.

Molecular Properties

Compound Name4-[(E)-2-carboxyethenyl]-3-methylphenolate
PubChem CID54694662
Molecular FormulaC10H9O3-
Molecular Weight177.18 g/mol
Exact Mass177.06
IUPAC Name4-[(E)-2-carboxyethenyl]-3-methylphenolate
SMILESCc1cc([O-])ccc1/C=C/C(=O)O
InChIInChI=1S/C10H10O3/c1-7-6-9(11)4-2-8(7)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/p-1/b5-3+
InChIKeyALVCCGIUMNTRJV-HWKANZROSA-M
XLogP1.17
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-iodo-2-methylphenyl)prop-2-enoic acid
CID 69072745
3-(4-formyl-2-methylphenyl)prop-2-enoic acid
CID 169460435
(E)-3-[4-(carbamoylamino)-2-methylphenyl]prop-2-enoic acid
CID 82236981
(E)-3-[2-methyl-4-(2-methylpropanoylamino)phenyl]prop-2-enoic acid
CID 109374939
(E)-3-(2-methyl-4-phenoxyphenyl)prop-2-enoic acid
CID 55038915
3-[4-(ethoxycarbonylamino)-2-methylphenyl]prop-2-enoic acid
CID 54971431
3-[2-methyl-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907056
(E)-3-[4-(dimethylaminosulfamoyl)-2-methylphenyl]prop-2-enoic acid
CID 83022819
(E)-3-[4-(cyclopropanecarbonylamino)-2-methylphenyl]prop-2-enoic acid
CID 94230826
3-(2-formyl-5-methylphenyl)prop-2-enoic acid
CID 169460428
(E)-3-[2-methyl-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid
CID 109374945
(E)-3-[2-methyl-4-(pentanoylamino)phenyl]prop-2-enoic acid
CID 109374942

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-carboxyethenyl]-3-methylphenolate?
The IUPAC name of 4-[(E)-2-carboxyethenyl]-3-methylphenolate (CID 54694662) is 4-[(E)-2-carboxyethenyl]-3-methylphenolate.
What is the SMILES notation for 4-[(E)-2-carboxyethenyl]-3-methylphenolate?
The canonical SMILES for 4-[(E)-2-carboxyethenyl]-3-methylphenolate is Cc1cc([O-])ccc1/C=C/C(=O)O.
What is the InChIKey of 4-[(E)-2-carboxyethenyl]-3-methylphenolate?
The InChIKey is ALVCCGIUMNTRJV-HWKANZROSA-M. The full InChI is InChI=1S/C10H10O3/c1-7-6-9(11)4-2-8(7)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/p-1/b5-3+.
What are the key properties of 4-[(E)-2-carboxyethenyl]-3-methylphenolate?
4-[(E)-2-carboxyethenyl]-3-methylphenolate has a molecular weight of 177.18 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-carboxyethenyl]-3-methylphenolate is sourced from PubChem (CID 54694662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).