4-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-3H-pyrrole

C16H21N — CID 143069212

IUPAC4-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-3H-pyrrole
SMILESC=CCCC1=C(C)N=C(C(=C)/C=C\C=C/C)C1
InChIInChI=1S/C16H21N/c1-5-7-9-10-13(3)16-12-15(11-8-6-2)14(4)17-16/h5-7,9-10H,2-3,8,11-12H2,1,4H3/b7-5-,10-9-
InChIKeyJUDOBOKNMAWWBA-XGOROQTFSA-N
MW227.35 g/mol
LogP4.76
Rot. Bonds6

About 4-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-3H-pyrrole

4-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-3H-pyrrole (PubChem CID 143069212) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-3H-pyrrole.

Molecular Properties

Compound Name4-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-3H-pyrrole
PubChem CID143069212
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name4-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-3H-pyrrole
SMILESC=CCCC1=C(C)N=C(C(=C)/C=C\C=C/C)C1
InChIInChI=1S/C16H21N/c1-5-7-9-10-13(3)16-12-15(11-8-6-2)14(4)17-16/h5-7,9-10H,2-3,8,11-12H2,1,4H3/b7-5-,10-9-
InChIKeyJUDOBOKNMAWWBA-XGOROQTFSA-N
XLogP4.76
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-3H-pyrrole?
The IUPAC name of 4-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-3H-pyrrole (CID 143069212) is 4-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-3H-pyrrole.
What is the SMILES notation for 4-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-3H-pyrrole?
The canonical SMILES for 4-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-3H-pyrrole is C=CCCC1=C(C)N=C(C(=C)/C=C\C=C/C)C1.
What is the InChIKey of 4-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-3H-pyrrole?
The InChIKey is JUDOBOKNMAWWBA-XGOROQTFSA-N. The full InChI is InChI=1S/C16H21N/c1-5-7-9-10-13(3)16-12-15(11-8-6-2)14(4)17-16/h5-7,9-10H,2-3,8,11-12H2,1,4H3/b7-5-,10-9-.
What are the key properties of 4-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-3H-pyrrole?
4-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-3H-pyrrole has a molecular weight of 227.35 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methyl-3H-pyrrole is sourced from PubChem (CID 143069212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).