(E)-2,2-dimethyl-8-pyridin-3-yl-8-thiophen-2-yloct-7-enoic acid

C19H23NO2S — CID 13417297

IUPAC(E)-2,2-dimethyl-8-pyridin-3-yl-8-thiophen-2-yloct-7-enoic acid
SMILESCC(C)(CCCC/C=C(\c1cccnc1)c1cccs1)C(=O)O
InChIInChI=1S/C19H23NO2S/c1-19(2,18(21)22)11-5-3-4-9-16(17-10-7-13-23-17)15-8-6-12-20-14-15/h6-10,12-14H,3-5,11H2,1-2H3,(H,21,22)/b16-9+
InChIKeyOIDZFKHFAZUXHF-CXUHLZMHSA-N
MW329.46 g/mol
LogP5.25
Rot. Bonds8

About (E)-2,2-dimethyl-8-pyridin-3-yl-8-thiophen-2-yloct-7-enoic acid

(E)-2,2-dimethyl-8-pyridin-3-yl-8-thiophen-2-yloct-7-enoic acid (PubChem CID 13417297) has the molecular formula C19H23NO2S and a molecular weight of 329.46 g/mol. Its IUPAC name is (E)-2,2-dimethyl-8-pyridin-3-yl-8-thiophen-2-yloct-7-enoic acid.

Molecular Properties

Compound Name(E)-2,2-dimethyl-8-pyridin-3-yl-8-thiophen-2-yloct-7-enoic acid
PubChem CID13417297
Molecular FormulaC19H23NO2S
Molecular Weight329.46 g/mol
Exact Mass329.14
IUPAC Name(E)-2,2-dimethyl-8-pyridin-3-yl-8-thiophen-2-yloct-7-enoic acid
SMILESCC(C)(CCCC/C=C(\c1cccnc1)c1cccs1)C(=O)O
InChIInChI=1S/C19H23NO2S/c1-19(2,18(21)22)11-5-3-4-9-16(17-10-7-13-23-17)15-8-6-12-20-14-15/h6-10,12-14H,3-5,11H2,1-2H3,(H,21,22)/b16-9+
InChIKeyOIDZFKHFAZUXHF-CXUHLZMHSA-N
XLogP5.25
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.46
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-2,2-dimethyl-8-pyridin-3-yl-8-thiophen-2-yloct-7-enoic acid?
The IUPAC name of (E)-2,2-dimethyl-8-pyridin-3-yl-8-thiophen-2-yloct-7-enoic acid (CID 13417297) is (E)-2,2-dimethyl-8-pyridin-3-yl-8-thiophen-2-yloct-7-enoic acid.
What is the SMILES notation for (E)-2,2-dimethyl-8-pyridin-3-yl-8-thiophen-2-yloct-7-enoic acid?
The canonical SMILES for (E)-2,2-dimethyl-8-pyridin-3-yl-8-thiophen-2-yloct-7-enoic acid is CC(C)(CCCC/C=C(\c1cccnc1)c1cccs1)C(=O)O.
What is the InChIKey of (E)-2,2-dimethyl-8-pyridin-3-yl-8-thiophen-2-yloct-7-enoic acid?
The InChIKey is OIDZFKHFAZUXHF-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-19(2,18(21)22)11-5-3-4-9-16(17-10-7-13-23-17)15-8-6-12-20-14-15/h6-10,12-14H,3-5,11H2,1-2H3,(H,21,22)/b16-9+.
What are the key properties of (E)-2,2-dimethyl-8-pyridin-3-yl-8-thiophen-2-yloct-7-enoic acid?
(E)-2,2-dimethyl-8-pyridin-3-yl-8-thiophen-2-yloct-7-enoic acid has a molecular weight of 329.46 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2-dimethyl-8-pyridin-3-yl-8-thiophen-2-yloct-7-enoic acid is sourced from PubChem (CID 13417297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).