2-[(E)-2-carboxyprop-1-enyl]-5-(diethylamino)phenolate

C14H18NO3- — CID 54708742

IUPAC2-[(E)-2-carboxyprop-1-enyl]-5-(diethylamino)phenolate
SMILESCCN(CC)c1ccc(/C=C(\C)C(=O)O)c([O-])c1
InChIInChI=1S/C14H19NO3/c1-4-15(5-2)12-7-6-11(13(16)9-12)8-10(3)14(17)18/h6-9,16H,4-5H2,1-3H3,(H,17,18)/p-1/b10-8+
InChIKeyJAEWDFYDSACHDN-CSKARUKUSA-M
MW248.30 g/mol
LogP2.09
Rot. Bonds5

About 2-[(E)-2-carboxyprop-1-enyl]-5-(diethylamino)phenolate

2-[(E)-2-carboxyprop-1-enyl]-5-(diethylamino)phenolate (PubChem CID 54708742) has the molecular formula C14H18NO3- and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-[(E)-2-carboxyprop-1-enyl]-5-(diethylamino)phenolate.

Molecular Properties

Compound Name2-[(E)-2-carboxyprop-1-enyl]-5-(diethylamino)phenolate
PubChem CID54708742
Molecular FormulaC14H18NO3-
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name2-[(E)-2-carboxyprop-1-enyl]-5-(diethylamino)phenolate
SMILESCCN(CC)c1ccc(/C=C(\C)C(=O)O)c([O-])c1
InChIInChI=1S/C14H19NO3/c1-4-15(5-2)12-7-6-11(13(16)9-12)8-10(3)14(17)18/h6-9,16H,4-5H2,1-3H3,(H,17,18)/p-1/b10-8+
InChIKeyJAEWDFYDSACHDN-CSKARUKUSA-M
XLogP2.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-carboxyprop-1-enyl]-5-(diethylamino)phenolate?
The IUPAC name of 2-[(E)-2-carboxyprop-1-enyl]-5-(diethylamino)phenolate (CID 54708742) is 2-[(E)-2-carboxyprop-1-enyl]-5-(diethylamino)phenolate.
What is the SMILES notation for 2-[(E)-2-carboxyprop-1-enyl]-5-(diethylamino)phenolate?
The canonical SMILES for 2-[(E)-2-carboxyprop-1-enyl]-5-(diethylamino)phenolate is CCN(CC)c1ccc(/C=C(\C)C(=O)O)c([O-])c1.
What is the InChIKey of 2-[(E)-2-carboxyprop-1-enyl]-5-(diethylamino)phenolate?
The InChIKey is JAEWDFYDSACHDN-CSKARUKUSA-M. The full InChI is InChI=1S/C14H19NO3/c1-4-15(5-2)12-7-6-11(13(16)9-12)8-10(3)14(17)18/h6-9,16H,4-5H2,1-3H3,(H,17,18)/p-1/b10-8+.
What are the key properties of 2-[(E)-2-carboxyprop-1-enyl]-5-(diethylamino)phenolate?
2-[(E)-2-carboxyprop-1-enyl]-5-(diethylamino)phenolate has a molecular weight of 248.30 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-carboxyprop-1-enyl]-5-(diethylamino)phenolate is sourced from PubChem (CID 54708742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).