3-[(E)-4-dihydroxyphosphanyl-3-methylbut-2-enyl]-4-ethyl-2-hydroxy-5,6-dimethylbenzoic acid

C16H23O5P — CID 142963598

IUPAC3-[(E)-4-dihydroxyphosphanyl-3-methylbut-2-enyl]-4-ethyl-2-hydroxy-5,6-dimethylbenzoic acid
SMILESCCc1c(C)c(C)c(C(=O)O)c(O)c1C/C=C(\C)CP(O)O
InChIInChI=1S/C16H23O5P/c1-5-12-10(3)11(4)14(16(18)19)15(17)13(12)7-6-9(2)8-22(20)21/h6,17,20-21H,5,7-8H2,1-4H3,(H,18,19)/b9-6+
InChIKeyBSBPPDVPJZGDHH-RMKNXTFCSA-N
MW326.33 g/mol
LogP3.05
Rot. Bonds6

About 3-[(E)-4-dihydroxyphosphanyl-3-methylbut-2-enyl]-4-ethyl-2-hydroxy-5,6-dimethylbenzoic acid

3-[(E)-4-dihydroxyphosphanyl-3-methylbut-2-enyl]-4-ethyl-2-hydroxy-5,6-dimethylbenzoic acid (PubChem CID 142963598) has the molecular formula C16H23O5P and a molecular weight of 326.33 g/mol. Its IUPAC name is 3-[(E)-4-dihydroxyphosphanyl-3-methylbut-2-enyl]-4-ethyl-2-hydroxy-5,6-dimethylbenzoic acid.

Molecular Properties

Compound Name3-[(E)-4-dihydroxyphosphanyl-3-methylbut-2-enyl]-4-ethyl-2-hydroxy-5,6-dimethylbenzoic acid
PubChem CID142963598
Molecular FormulaC16H23O5P
Molecular Weight326.33 g/mol
Exact Mass326.13
IUPAC Name3-[(E)-4-dihydroxyphosphanyl-3-methylbut-2-enyl]-4-ethyl-2-hydroxy-5,6-dimethylbenzoic acid
SMILESCCc1c(C)c(C)c(C(=O)O)c(O)c1C/C=C(\C)CP(O)O
InChIInChI=1S/C16H23O5P/c1-5-12-10(3)11(4)14(16(18)19)15(17)13(12)7-6-9(2)8-22(20)21/h6,17,20-21H,5,7-8H2,1-4H3,(H,18,19)/b9-6+
InChIKeyBSBPPDVPJZGDHH-RMKNXTFCSA-N
XLogP3.05
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-dihydroxyphosphanyl-3-methylbut-2-enyl]-4-ethyl-2-hydroxy-5,6-dimethylbenzoic acid?
The IUPAC name of 3-[(E)-4-dihydroxyphosphanyl-3-methylbut-2-enyl]-4-ethyl-2-hydroxy-5,6-dimethylbenzoic acid (CID 142963598) is 3-[(E)-4-dihydroxyphosphanyl-3-methylbut-2-enyl]-4-ethyl-2-hydroxy-5,6-dimethylbenzoic acid.
What is the SMILES notation for 3-[(E)-4-dihydroxyphosphanyl-3-methylbut-2-enyl]-4-ethyl-2-hydroxy-5,6-dimethylbenzoic acid?
The canonical SMILES for 3-[(E)-4-dihydroxyphosphanyl-3-methylbut-2-enyl]-4-ethyl-2-hydroxy-5,6-dimethylbenzoic acid is CCc1c(C)c(C)c(C(=O)O)c(O)c1C/C=C(\C)CP(O)O.
What is the InChIKey of 3-[(E)-4-dihydroxyphosphanyl-3-methylbut-2-enyl]-4-ethyl-2-hydroxy-5,6-dimethylbenzoic acid?
The InChIKey is BSBPPDVPJZGDHH-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H23O5P/c1-5-12-10(3)11(4)14(16(18)19)15(17)13(12)7-6-9(2)8-22(20)21/h6,17,20-21H,5,7-8H2,1-4H3,(H,18,19)/b9-6+.
What are the key properties of 3-[(E)-4-dihydroxyphosphanyl-3-methylbut-2-enyl]-4-ethyl-2-hydroxy-5,6-dimethylbenzoic acid?
3-[(E)-4-dihydroxyphosphanyl-3-methylbut-2-enyl]-4-ethyl-2-hydroxy-5,6-dimethylbenzoic acid has a molecular weight of 326.33 g/mol, XLogP of 3.05, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-dihydroxyphosphanyl-3-methylbut-2-enyl]-4-ethyl-2-hydroxy-5,6-dimethylbenzoic acid is sourced from PubChem (CID 142963598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).