4-[(E)-3-(5,5-dimethylcyclopenta-1,3-dien-1-yl)but-1-enyl]-1,5-dimethyl-3-methylidene-2H-pyrrole

C18H25N — CID 129272937

IUPAC4-[(E)-3-(5,5-dimethylcyclopenta-1,3-dien-1-yl)but-1-enyl]-1,5-dimethyl-3-methylidene-2H-pyrrole
SMILESC=C1CN(C)C(C)=C1/C=C/C(C)C1=CC=CC1(C)C
InChIInChI=1S/C18H25N/c1-13(17-8-7-11-18(17,4)5)9-10-16-14(2)12-19(6)15(16)3/h7-11,13H,2,12H2,1,3-6H3/b10-9+
InChIKeyAVHBZOUJVNVMSK-MDZDMXLPSA-N
MW255.40 g/mol
LogP4.48
Rot. Bonds3

About 4-[(E)-3-(5,5-dimethylcyclopenta-1,3-dien-1-yl)but-1-enyl]-1,5-dimethyl-3-methylidene-2H-pyrrole

4-[(E)-3-(5,5-dimethylcyclopenta-1,3-dien-1-yl)but-1-enyl]-1,5-dimethyl-3-methylidene-2H-pyrrole (PubChem CID 129272937) has the molecular formula C18H25N and a molecular weight of 255.40 g/mol. Its IUPAC name is 4-[(E)-3-(5,5-dimethylcyclopenta-1,3-dien-1-yl)but-1-enyl]-1,5-dimethyl-3-methylidene-2H-pyrrole.

Molecular Properties

Compound Name4-[(E)-3-(5,5-dimethylcyclopenta-1,3-dien-1-yl)but-1-enyl]-1,5-dimethyl-3-methylidene-2H-pyrrole
PubChem CID129272937
Molecular FormulaC18H25N
Molecular Weight255.40 g/mol
Exact Mass255.20
IUPAC Name4-[(E)-3-(5,5-dimethylcyclopenta-1,3-dien-1-yl)but-1-enyl]-1,5-dimethyl-3-methylidene-2H-pyrrole
SMILESC=C1CN(C)C(C)=C1/C=C/C(C)C1=CC=CC1(C)C
InChIInChI=1S/C18H25N/c1-13(17-8-7-11-18(17,4)5)9-10-16-14(2)12-19(6)15(16)3/h7-11,13H,2,12H2,1,3-6H3/b10-9+
InChIKeyAVHBZOUJVNVMSK-MDZDMXLPSA-N
XLogP4.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(5,5-dimethylcyclopenta-1,3-dien-1-yl)but-1-enyl]-1,5-dimethyl-3-methylidene-2H-pyrrole?
The IUPAC name of 4-[(E)-3-(5,5-dimethylcyclopenta-1,3-dien-1-yl)but-1-enyl]-1,5-dimethyl-3-methylidene-2H-pyrrole (CID 129272937) is 4-[(E)-3-(5,5-dimethylcyclopenta-1,3-dien-1-yl)but-1-enyl]-1,5-dimethyl-3-methylidene-2H-pyrrole.
What is the SMILES notation for 4-[(E)-3-(5,5-dimethylcyclopenta-1,3-dien-1-yl)but-1-enyl]-1,5-dimethyl-3-methylidene-2H-pyrrole?
The canonical SMILES for 4-[(E)-3-(5,5-dimethylcyclopenta-1,3-dien-1-yl)but-1-enyl]-1,5-dimethyl-3-methylidene-2H-pyrrole is C=C1CN(C)C(C)=C1/C=C/C(C)C1=CC=CC1(C)C.
What is the InChIKey of 4-[(E)-3-(5,5-dimethylcyclopenta-1,3-dien-1-yl)but-1-enyl]-1,5-dimethyl-3-methylidene-2H-pyrrole?
The InChIKey is AVHBZOUJVNVMSK-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H25N/c1-13(17-8-7-11-18(17,4)5)9-10-16-14(2)12-19(6)15(16)3/h7-11,13H,2,12H2,1,3-6H3/b10-9+.
What are the key properties of 4-[(E)-3-(5,5-dimethylcyclopenta-1,3-dien-1-yl)but-1-enyl]-1,5-dimethyl-3-methylidene-2H-pyrrole?
4-[(E)-3-(5,5-dimethylcyclopenta-1,3-dien-1-yl)but-1-enyl]-1,5-dimethyl-3-methylidene-2H-pyrrole has a molecular weight of 255.40 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(5,5-dimethylcyclopenta-1,3-dien-1-yl)but-1-enyl]-1,5-dimethyl-3-methylidene-2H-pyrrole is sourced from PubChem (CID 129272937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).