1-butyl-4-ethyl-2-ethylidene-3,3-dimethyl-5-prop-1-enylpyrrole

C17H29N — CID 123191903

IUPAC1-butyl-4-ethyl-2-ethylidene-3,3-dimethyl-5-prop-1-enylpyrrole
SMILESCC=CC1=C(CC)C(C)(C)C(=CC)N1CCCC
InChIInChI=1S/C17H29N/c1-7-11-13-18-15(12-8-2)14(9-3)17(5,6)16(18)10-4/h8,10,12H,7,9,11,13H2,1-6H3
InChIKeyVFHQDTMJDMWBBW-UHFFFAOYSA-N
MW247.43 g/mol
LogP5.27
Rot. Bonds5

About 1-butyl-4-ethyl-2-ethylidene-3,3-dimethyl-5-prop-1-enylpyrrole

1-butyl-4-ethyl-2-ethylidene-3,3-dimethyl-5-prop-1-enylpyrrole (PubChem CID 123191903) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 1-butyl-4-ethyl-2-ethylidene-3,3-dimethyl-5-prop-1-enylpyrrole.

Molecular Properties

Compound Name1-butyl-4-ethyl-2-ethylidene-3,3-dimethyl-5-prop-1-enylpyrrole
PubChem CID123191903
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name1-butyl-4-ethyl-2-ethylidene-3,3-dimethyl-5-prop-1-enylpyrrole
SMILESCC=CC1=C(CC)C(C)(C)C(=CC)N1CCCC
InChIInChI=1S/C17H29N/c1-7-11-13-18-15(12-8-2)14(9-3)17(5,6)16(18)10-4/h8,10,12H,7,9,11,13H2,1-6H3
InChIKeyVFHQDTMJDMWBBW-UHFFFAOYSA-N
XLogP5.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.43
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-ethyl-2-ethylidene-3,3-dimethyl-5-prop-1-enylpyrrole?
The IUPAC name of 1-butyl-4-ethyl-2-ethylidene-3,3-dimethyl-5-prop-1-enylpyrrole (CID 123191903) is 1-butyl-4-ethyl-2-ethylidene-3,3-dimethyl-5-prop-1-enylpyrrole.
What is the SMILES notation for 1-butyl-4-ethyl-2-ethylidene-3,3-dimethyl-5-prop-1-enylpyrrole?
The canonical SMILES for 1-butyl-4-ethyl-2-ethylidene-3,3-dimethyl-5-prop-1-enylpyrrole is CC=CC1=C(CC)C(C)(C)C(=CC)N1CCCC.
What is the InChIKey of 1-butyl-4-ethyl-2-ethylidene-3,3-dimethyl-5-prop-1-enylpyrrole?
The InChIKey is VFHQDTMJDMWBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-7-11-13-18-15(12-8-2)14(9-3)17(5,6)16(18)10-4/h8,10,12H,7,9,11,13H2,1-6H3.
What are the key properties of 1-butyl-4-ethyl-2-ethylidene-3,3-dimethyl-5-prop-1-enylpyrrole?
1-butyl-4-ethyl-2-ethylidene-3,3-dimethyl-5-prop-1-enylpyrrole has a molecular weight of 247.43 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-ethyl-2-ethylidene-3,3-dimethyl-5-prop-1-enylpyrrole is sourced from PubChem (CID 123191903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).