(E)-2,2-dimethyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid

C18H21NO2S — CID 13417295

IUPAC(E)-2,2-dimethyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid
SMILESCC(C)(CCC/C=C(\c1cccnc1)c1cccs1)C(=O)O
InChIInChI=1S/C18H21NO2S/c1-18(2,17(20)21)10-4-3-8-15(16-9-6-12-22-16)14-7-5-11-19-13-14/h5-9,11-13H,3-4,10H2,1-2H3,(H,20,21)/b15-8+
InChIKeyGHLGYKHZQGQNMQ-OVCLIPMQSA-N
MW315.44 g/mol
LogP4.86
Rot. Bonds7

About (E)-2,2-dimethyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid

(E)-2,2-dimethyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid (PubChem CID 13417295) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is (E)-2,2-dimethyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-2,2-dimethyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid
PubChem CID13417295
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name(E)-2,2-dimethyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid
SMILESCC(C)(CCC/C=C(\c1cccnc1)c1cccs1)C(=O)O
InChIInChI=1S/C18H21NO2S/c1-18(2,17(20)21)10-4-3-8-15(16-9-6-12-22-16)14-7-5-11-19-13-14/h5-9,11-13H,3-4,10H2,1-2H3,(H,20,21)/b15-8+
InChIKeyGHLGYKHZQGQNMQ-OVCLIPMQSA-N
XLogP4.86
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.86
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-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid?
The IUPAC name of (E)-2,2-dimethyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid (CID 13417295) is (E)-2,2-dimethyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid.
What is the SMILES notation for (E)-2,2-dimethyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid?
The canonical SMILES for (E)-2,2-dimethyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid is CC(C)(CCC/C=C(\c1cccnc1)c1cccs1)C(=O)O.
What is the InChIKey of (E)-2,2-dimethyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid?
The InChIKey is GHLGYKHZQGQNMQ-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-18(2,17(20)21)10-4-3-8-15(16-9-6-12-22-16)14-7-5-11-19-13-14/h5-9,11-13H,3-4,10H2,1-2H3,(H,20,21)/b15-8+.
What are the key properties of (E)-2,2-dimethyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid?
(E)-2,2-dimethyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid has a molecular weight of 315.44 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2-dimethyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid is sourced from PubChem (CID 13417295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).