3-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-2-ethylbenzoic acid

C29H39NO5 — CID 67583822

IUPAC3-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-2-ethylbenzoic acid
SMILESCCCCCCCCCCCCOc1ccc(-c2cccc(C(=O)O)c2CC)nc1/C=C/C(=O)O
InChIInChI=1S/C29H39NO5/c1-3-5-6-7-8-9-10-11-12-13-21-35-27-19-17-25(30-26(27)18-20-28(31)32)23-15-14-16-24(29(33)34)22(23)4-2/h14-20H,3-13,21H2,1-2H3,(H,31,32)(H,33,34)/b20-18+
InChIKeyDOPSEFXDQQLIMI-CZIZESTLSA-N
MW481.63 g/mol
LogP7.41
Rot. Bonds17

About 3-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-2-ethylbenzoic acid

3-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-2-ethylbenzoic acid (PubChem CID 67583822) has the molecular formula C29H39NO5 and a molecular weight of 481.63 g/mol. Its IUPAC name is 3-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-2-ethylbenzoic acid.

Molecular Properties

Compound Name3-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-2-ethylbenzoic acid
PubChem CID67583822
Molecular FormulaC29H39NO5
Molecular Weight481.63 g/mol
Exact Mass481.28
IUPAC Name3-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-2-ethylbenzoic acid
SMILESCCCCCCCCCCCCOc1ccc(-c2cccc(C(=O)O)c2CC)nc1/C=C/C(=O)O
InChIInChI=1S/C29H39NO5/c1-3-5-6-7-8-9-10-11-12-13-21-35-27-19-17-25(30-26(27)18-20-28(31)32)23-15-14-16-24(29(33)34)22(23)4-2/h14-20H,3-13,21H2,1-2H3,(H,31,32)(H,33,34)/b20-18+
InChIKeyDOPSEFXDQQLIMI-CZIZESTLSA-N
XLogP7.41
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.63
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-2-ethylbenzoic acid?
The IUPAC name of 3-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-2-ethylbenzoic acid (CID 67583822) is 3-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-2-ethylbenzoic acid.
What is the SMILES notation for 3-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-2-ethylbenzoic acid?
The canonical SMILES for 3-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-2-ethylbenzoic acid is CCCCCCCCCCCCOc1ccc(-c2cccc(C(=O)O)c2CC)nc1/C=C/C(=O)O.
What is the InChIKey of 3-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-2-ethylbenzoic acid?
The InChIKey is DOPSEFXDQQLIMI-CZIZESTLSA-N. The full InChI is InChI=1S/C29H39NO5/c1-3-5-6-7-8-9-10-11-12-13-21-35-27-19-17-25(30-26(27)18-20-28(31)32)23-15-14-16-24(29(33)34)22(23)4-2/h14-20H,3-13,21H2,1-2H3,(H,31,32)(H,33,34)/b20-18+.
What are the key properties of 3-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-2-ethylbenzoic acid?
3-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-2-ethylbenzoic acid has a molecular weight of 481.63 g/mol, XLogP of 7.41, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(E)-2-carboxyethenyl]-5-dodecoxy-2-pyridinyl]-2-ethylbenzoic acid is sourced from PubChem (CID 67583822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).