3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid

C27H37NO6 — CID 14977894

IUPAC3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid
SMILESCCCCCCCCCCOc1ccc(CC(O)c2cccc(C(=O)O)c2)nc1CCC(=O)O
InChIInChI=1S/C27H37NO6/c1-2-3-4-5-6-7-8-9-17-34-25-15-13-22(28-23(25)14-16-26(30)31)19-24(29)20-11-10-12-21(18-20)27(32)33/h10-13,15,18,24,29H,2-9,14,16-17,19H2,1H3,(H,30,31)(H,32,33)
InChIKeyGJLKBNFXZMGTMV-UHFFFAOYSA-N
MW471.59 g/mol
LogP5.59
Rot. Bonds17

About 3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid

3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid (PubChem CID 14977894) has the molecular formula C27H37NO6 and a molecular weight of 471.59 g/mol. Its IUPAC name is 3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid
PubChem CID14977894
Molecular FormulaC27H37NO6
Molecular Weight471.59 g/mol
Exact Mass471.26
IUPAC Name3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid
SMILESCCCCCCCCCCOc1ccc(CC(O)c2cccc(C(=O)O)c2)nc1CCC(=O)O
InChIInChI=1S/C27H37NO6/c1-2-3-4-5-6-7-8-9-17-34-25-15-13-22(28-23(25)14-16-26(30)31)19-24(29)20-11-10-12-21(18-20)27(32)33/h10-13,15,18,24,29H,2-9,14,16-17,19H2,1H3,(H,30,31)(H,32,33)
InChIKeyGJLKBNFXZMGTMV-UHFFFAOYSA-N
XLogP5.59
TPSA116.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid?
The IUPAC name of 3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid (CID 14977894) is 3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid.
What is the SMILES notation for 3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid?
The canonical SMILES for 3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid is CCCCCCCCCCOc1ccc(CC(O)c2cccc(C(=O)O)c2)nc1CCC(=O)O.
What is the InChIKey of 3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid?
The InChIKey is GJLKBNFXZMGTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO6/c1-2-3-4-5-6-7-8-9-17-34-25-15-13-22(28-23(25)14-16-26(30)31)19-24(29)20-11-10-12-21(18-20)27(32)33/h10-13,15,18,24,29H,2-9,14,16-17,19H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid?
3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid has a molecular weight of 471.59 g/mol, XLogP of 5.59, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-(2-carboxyethyl)-5-decoxy-2-pyridinyl]-1-hydroxyethyl]benzoic acid is sourced from PubChem (CID 14977894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).