sodium;prop-1-ene;3,4,5-trihydroxybenzoate

C10H11NaO5 — CID 174473861

IUPACsodium;prop-1-ene;3,4,5-trihydroxybenzoate
SMILESC=CC.O=C([O-])c1cc(O)c(O)c(O)c1.[Na+]
InChIInChI=1S/C7H6O5.C3H6.Na/c8-4-1-3(7(11)12)2-5(9)6(4)10;1-3-2;/h1-2,8-10H,(H,11,12);3H,1H2,2H3;/q;;+1/p-1
InChIKeyVYRJTLRVTUTIGH-UHFFFAOYSA-M
MW234.18 g/mol
LogP-2.64
Rot. Bonds1

About sodium;prop-1-ene;3,4,5-trihydroxybenzoate

sodium;prop-1-ene;3,4,5-trihydroxybenzoate (PubChem CID 174473861) has the molecular formula C10H11NaO5 and a molecular weight of 234.18 g/mol. Its IUPAC name is sodium;prop-1-ene;3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Namesodium;prop-1-ene;3,4,5-trihydroxybenzoate
PubChem CID174473861
Molecular FormulaC10H11NaO5
Molecular Weight234.18 g/mol
Exact Mass234.05
IUPAC Namesodium;prop-1-ene;3,4,5-trihydroxybenzoate
SMILESC=CC.O=C([O-])c1cc(O)c(O)c(O)c1.[Na+]
InChIInChI=1S/C7H6O5.C3H6.Na/c8-4-1-3(7(11)12)2-5(9)6(4)10;1-3-2;/h1-2,8-10H,(H,11,12);3H,1H2,2H3;/q;;+1/p-1
InChIKeyVYRJTLRVTUTIGH-UHFFFAOYSA-M
XLogP-2.64
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 5-2.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;prop-1-ene;3,4,5-trihydroxybenzoate?
The IUPAC name of sodium;prop-1-ene;3,4,5-trihydroxybenzoate (CID 174473861) is sodium;prop-1-ene;3,4,5-trihydroxybenzoate.
What is the SMILES notation for sodium;prop-1-ene;3,4,5-trihydroxybenzoate?
The canonical SMILES for sodium;prop-1-ene;3,4,5-trihydroxybenzoate is C=CC.O=C([O-])c1cc(O)c(O)c(O)c1.[Na+].
What is the InChIKey of sodium;prop-1-ene;3,4,5-trihydroxybenzoate?
The InChIKey is VYRJTLRVTUTIGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O5.C3H6.Na/c8-4-1-3(7(11)12)2-5(9)6(4)10;1-3-2;/h1-2,8-10H,(H,11,12);3H,1H2,2H3;/q;;+1/p-1.
What are the key properties of sodium;prop-1-ene;3,4,5-trihydroxybenzoate?
sodium;prop-1-ene;3,4,5-trihydroxybenzoate has a molecular weight of 234.18 g/mol, XLogP of -2.64, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;prop-1-ene;3,4,5-trihydroxybenzoate is sourced from PubChem (CID 174473861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).