3-[2-[4-[(E,7R)-7-methylnon-4-en-4-yl]phenyl]ethynyl]azetidine

C21H29N — CID 166697958

IUPAC3-[2-[4-[(E,7R)-7-methylnon-4-en-4-yl]phenyl]ethynyl]azetidine
SMILESCCC/C(=C\C[C@H](C)CC)c1ccc(C#CC2CNC2)cc1
InChIInChI=1S/C21H29N/c1-4-6-20(12-7-17(3)5-2)21-13-10-18(11-14-21)8-9-19-15-22-16-19/h10-14,17,19,22H,4-7,15-16H2,1-3H3/b20-12+/t17-/m1/s1
InChIKeyLRQRZARIZGFKOQ-XNHPLOEXSA-N
MW295.47 g/mol
LogP4.88
Rot. Bonds6

About 3-[2-[4-[(E,7R)-7-methylnon-4-en-4-yl]phenyl]ethynyl]azetidine

3-[2-[4-[(E,7R)-7-methylnon-4-en-4-yl]phenyl]ethynyl]azetidine (PubChem CID 166697958) has the molecular formula C21H29N and a molecular weight of 295.47 g/mol. Its IUPAC name is 3-[2-[4-[(E,7R)-7-methylnon-4-en-4-yl]phenyl]ethynyl]azetidine.

Molecular Properties

Compound Name3-[2-[4-[(E,7R)-7-methylnon-4-en-4-yl]phenyl]ethynyl]azetidine
PubChem CID166697958
Molecular FormulaC21H29N
Molecular Weight295.47 g/mol
Exact Mass295.23
IUPAC Name3-[2-[4-[(E,7R)-7-methylnon-4-en-4-yl]phenyl]ethynyl]azetidine
SMILESCCC/C(=C\C[C@H](C)CC)c1ccc(C#CC2CNC2)cc1
InChIInChI=1S/C21H29N/c1-4-6-20(12-7-17(3)5-2)21-13-10-18(11-14-21)8-9-19-15-22-16-19/h10-14,17,19,22H,4-7,15-16H2,1-3H3/b20-12+/t17-/m1/s1
InChIKeyLRQRZARIZGFKOQ-XNHPLOEXSA-N
XLogP4.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(E,7R)-7-methylnon-4-en-4-yl]phenyl]ethynyl]azetidine?
The IUPAC name of 3-[2-[4-[(E,7R)-7-methylnon-4-en-4-yl]phenyl]ethynyl]azetidine (CID 166697958) is 3-[2-[4-[(E,7R)-7-methylnon-4-en-4-yl]phenyl]ethynyl]azetidine.
What is the SMILES notation for 3-[2-[4-[(E,7R)-7-methylnon-4-en-4-yl]phenyl]ethynyl]azetidine?
The canonical SMILES for 3-[2-[4-[(E,7R)-7-methylnon-4-en-4-yl]phenyl]ethynyl]azetidine is CCC/C(=C\C[C@H](C)CC)c1ccc(C#CC2CNC2)cc1.
What is the InChIKey of 3-[2-[4-[(E,7R)-7-methylnon-4-en-4-yl]phenyl]ethynyl]azetidine?
The InChIKey is LRQRZARIZGFKOQ-XNHPLOEXSA-N. The full InChI is InChI=1S/C21H29N/c1-4-6-20(12-7-17(3)5-2)21-13-10-18(11-14-21)8-9-19-15-22-16-19/h10-14,17,19,22H,4-7,15-16H2,1-3H3/b20-12+/t17-/m1/s1.
What are the key properties of 3-[2-[4-[(E,7R)-7-methylnon-4-en-4-yl]phenyl]ethynyl]azetidine?
3-[2-[4-[(E,7R)-7-methylnon-4-en-4-yl]phenyl]ethynyl]azetidine has a molecular weight of 295.47 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(E,7R)-7-methylnon-4-en-4-yl]phenyl]ethynyl]azetidine is sourced from PubChem (CID 166697958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).