(E)-7-pyridin-3-yloct-6-enoic acid

C13H17NO2 — CID 13417280

IUPAC(E)-7-pyridin-3-yloct-6-enoic acid
SMILESC/C(=C\CCCCC(=O)O)c1cccnc1
InChIInChI=1S/C13H17NO2/c1-11(12-7-5-9-14-10-12)6-3-2-4-8-13(15)16/h5-7,9-10H,2-4,8H2,1H3,(H,15,16)/b11-6+
InChIKeyZRWHZDVLKYEESX-IZZDOVSWSA-N
MW219.28 g/mol
LogP3.13
Rot. Bonds6

About (E)-7-pyridin-3-yloct-6-enoic acid

(E)-7-pyridin-3-yloct-6-enoic acid (PubChem CID 13417280) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (E)-7-pyridin-3-yloct-6-enoic acid.

Molecular Properties

Compound Name(E)-7-pyridin-3-yloct-6-enoic acid
PubChem CID13417280
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(E)-7-pyridin-3-yloct-6-enoic acid
SMILESC/C(=C\CCCCC(=O)O)c1cccnc1
InChIInChI=1S/C13H17NO2/c1-11(12-7-5-9-14-10-12)6-3-2-4-8-13(15)16/h5-7,9-10H,2-4,8H2,1H3,(H,15,16)/b11-6+
InChIKeyZRWHZDVLKYEESX-IZZDOVSWSA-N
XLogP3.13
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E)-7-pyridin-3-yloct-6-enoic acid?
The IUPAC name of (E)-7-pyridin-3-yloct-6-enoic acid (CID 13417280) is (E)-7-pyridin-3-yloct-6-enoic acid.
What is the SMILES notation for (E)-7-pyridin-3-yloct-6-enoic acid?
The canonical SMILES for (E)-7-pyridin-3-yloct-6-enoic acid is C/C(=C\CCCCC(=O)O)c1cccnc1.
What is the InChIKey of (E)-7-pyridin-3-yloct-6-enoic acid?
The InChIKey is ZRWHZDVLKYEESX-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H17NO2/c1-11(12-7-5-9-14-10-12)6-3-2-4-8-13(15)16/h5-7,9-10H,2-4,8H2,1H3,(H,15,16)/b11-6+.
What are the key properties of (E)-7-pyridin-3-yloct-6-enoic acid?
(E)-7-pyridin-3-yloct-6-enoic acid has a molecular weight of 219.28 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-pyridin-3-yloct-6-enoic acid is sourced from PubChem (CID 13417280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).