1-(5-heptan-4-yl-2,3-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidine

C20H33N — CID 123861408

IUPAC1-(5-heptan-4-yl-2,3-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidine
SMILESCCCC(CCC)C1C=CC(N2CCCC2)=C(C)C(C)=C1
InChIInChI=1S/C20H33N/c1-5-9-18(10-6-2)19-11-12-20(17(4)16(3)15-19)21-13-7-8-14-21/h11-12,15,18-19H,5-10,13-14H2,1-4H3
InChIKeyVOCWJYBMIHQRTB-UHFFFAOYSA-N
MW287.49 g/mol
LogP5.70
Rot. Bonds6

About 1-(5-heptan-4-yl-2,3-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidine

1-(5-heptan-4-yl-2,3-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidine (PubChem CID 123861408) has the molecular formula C20H33N and a molecular weight of 287.49 g/mol. Its IUPAC name is 1-(5-heptan-4-yl-2,3-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidine.

Molecular Properties

Compound Name1-(5-heptan-4-yl-2,3-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidine
PubChem CID123861408
Molecular FormulaC20H33N
Molecular Weight287.49 g/mol
Exact Mass287.26
IUPAC Name1-(5-heptan-4-yl-2,3-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidine
SMILESCCCC(CCC)C1C=CC(N2CCCC2)=C(C)C(C)=C1
InChIInChI=1S/C20H33N/c1-5-9-18(10-6-2)19-11-12-20(17(4)16(3)15-19)21-13-7-8-14-21/h11-12,15,18-19H,5-10,13-14H2,1-4H3
InChIKeyVOCWJYBMIHQRTB-UHFFFAOYSA-N
XLogP5.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.49
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(5-heptan-4-yl-2,3-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidine?
The IUPAC name of 1-(5-heptan-4-yl-2,3-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidine (CID 123861408) is 1-(5-heptan-4-yl-2,3-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidine.
What is the SMILES notation for 1-(5-heptan-4-yl-2,3-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidine?
The canonical SMILES for 1-(5-heptan-4-yl-2,3-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidine is CCCC(CCC)C1C=CC(N2CCCC2)=C(C)C(C)=C1.
What is the InChIKey of 1-(5-heptan-4-yl-2,3-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidine?
The InChIKey is VOCWJYBMIHQRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N/c1-5-9-18(10-6-2)19-11-12-20(17(4)16(3)15-19)21-13-7-8-14-21/h11-12,15,18-19H,5-10,13-14H2,1-4H3.
What are the key properties of 1-(5-heptan-4-yl-2,3-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidine?
1-(5-heptan-4-yl-2,3-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidine has a molecular weight of 287.49 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-heptan-4-yl-2,3-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidine is sourced from PubChem (CID 123861408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).