2-[6-(2,3-dimethylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]pyridine;ethane

C22H33N — CID 144615797

IUPAC2-[6-(2,3-dimethylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]pyridine;ethane
SMILESCC.CCC=CC(C)(C(C)C)C1CC=CC=C1c1ccccn1
InChIInChI=1S/C20H27N.C2H6/c1-5-6-14-20(4,16(2)3)18-12-8-7-11-17(18)19-13-9-10-15-21-19;1-2/h6-11,13-16,18H,5,12H2,1-4H3;1-2H3
InChIKeyBCPONMSDRVJOAO-UHFFFAOYSA-N
MW311.51 g/mol
LogP6.70
Rot. Bonds5

About 2-[6-(2,3-dimethylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]pyridine;ethane

2-[6-(2,3-dimethylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]pyridine;ethane (PubChem CID 144615797) has the molecular formula C22H33N and a molecular weight of 311.51 g/mol. Its IUPAC name is 2-[6-(2,3-dimethylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]pyridine;ethane.

Molecular Properties

Compound Name2-[6-(2,3-dimethylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]pyridine;ethane
PubChem CID144615797
Molecular FormulaC22H33N
Molecular Weight311.51 g/mol
Exact Mass311.26
IUPAC Name2-[6-(2,3-dimethylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]pyridine;ethane
SMILESCC.CCC=CC(C)(C(C)C)C1CC=CC=C1c1ccccn1
InChIInChI=1S/C20H27N.C2H6/c1-5-6-14-20(4,16(2)3)18-12-8-7-11-17(18)19-13-9-10-15-21-19;1-2/h6-11,13-16,18H,5,12H2,1-4H3;1-2H3
InChIKeyBCPONMSDRVJOAO-UHFFFAOYSA-N
XLogP6.70
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.51
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,3-dimethylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]pyridine;ethane?
The IUPAC name of 2-[6-(2,3-dimethylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]pyridine;ethane (CID 144615797) is 2-[6-(2,3-dimethylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]pyridine;ethane.
What is the SMILES notation for 2-[6-(2,3-dimethylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]pyridine;ethane?
The canonical SMILES for 2-[6-(2,3-dimethylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]pyridine;ethane is CC.CCC=CC(C)(C(C)C)C1CC=CC=C1c1ccccn1.
What is the InChIKey of 2-[6-(2,3-dimethylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]pyridine;ethane?
The InChIKey is BCPONMSDRVJOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N.C2H6/c1-5-6-14-20(4,16(2)3)18-12-8-7-11-17(18)19-13-9-10-15-21-19;1-2/h6-11,13-16,18H,5,12H2,1-4H3;1-2H3.
What are the key properties of 2-[6-(2,3-dimethylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]pyridine;ethane?
2-[6-(2,3-dimethylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]pyridine;ethane has a molecular weight of 311.51 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,3-dimethylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]pyridine;ethane is sourced from PubChem (CID 144615797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).