3-but-2-enyl-1-hexa-1,3,5-trien-2-yl-2,5-dimethyl-4-prop-1-enyl-2,3-dihydropyrrole

C19H27N — CID 123671089

IUPAC3-but-2-enyl-1-hexa-1,3,5-trien-2-yl-2,5-dimethyl-4-prop-1-enyl-2,3-dihydropyrrole
SMILESC=CC=CC(=C)N1C(C)=C(C=CC)C(CC=CC)C1C
InChIInChI=1S/C19H27N/c1-7-10-13-15(4)20-16(5)18(12-9-3)19(17(20)6)14-11-8-2/h7-13,17,19H,1,4,14H2,2-3,5-6H3
InChIKeyRIAUCKDBBXPHSB-UHFFFAOYSA-N
MW269.43 g/mol
LogP5.38
Rot. Bonds6

About 3-but-2-enyl-1-hexa-1,3,5-trien-2-yl-2,5-dimethyl-4-prop-1-enyl-2,3-dihydropyrrole

3-but-2-enyl-1-hexa-1,3,5-trien-2-yl-2,5-dimethyl-4-prop-1-enyl-2,3-dihydropyrrole (PubChem CID 123671089) has the molecular formula C19H27N and a molecular weight of 269.43 g/mol. Its IUPAC name is 3-but-2-enyl-1-hexa-1,3,5-trien-2-yl-2,5-dimethyl-4-prop-1-enyl-2,3-dihydropyrrole.

Molecular Properties

Compound Name3-but-2-enyl-1-hexa-1,3,5-trien-2-yl-2,5-dimethyl-4-prop-1-enyl-2,3-dihydropyrrole
PubChem CID123671089
Molecular FormulaC19H27N
Molecular Weight269.43 g/mol
Exact Mass269.21
IUPAC Name3-but-2-enyl-1-hexa-1,3,5-trien-2-yl-2,5-dimethyl-4-prop-1-enyl-2,3-dihydropyrrole
SMILESC=CC=CC(=C)N1C(C)=C(C=CC)C(CC=CC)C1C
InChIInChI=1S/C19H27N/c1-7-10-13-15(4)20-16(5)18(12-9-3)19(17(20)6)14-11-8-2/h7-13,17,19H,1,4,14H2,2-3,5-6H3
InChIKeyRIAUCKDBBXPHSB-UHFFFAOYSA-N
XLogP5.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.43
LogP ≤ 55.38
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 3-but-2-enyl-1-hexa-1,3,5-trien-2-yl-2,5-dimethyl-4-prop-1-enyl-2,3-dihydropyrrole?
The IUPAC name of 3-but-2-enyl-1-hexa-1,3,5-trien-2-yl-2,5-dimethyl-4-prop-1-enyl-2,3-dihydropyrrole (CID 123671089) is 3-but-2-enyl-1-hexa-1,3,5-trien-2-yl-2,5-dimethyl-4-prop-1-enyl-2,3-dihydropyrrole.
What is the SMILES notation for 3-but-2-enyl-1-hexa-1,3,5-trien-2-yl-2,5-dimethyl-4-prop-1-enyl-2,3-dihydropyrrole?
The canonical SMILES for 3-but-2-enyl-1-hexa-1,3,5-trien-2-yl-2,5-dimethyl-4-prop-1-enyl-2,3-dihydropyrrole is C=CC=CC(=C)N1C(C)=C(C=CC)C(CC=CC)C1C.
What is the InChIKey of 3-but-2-enyl-1-hexa-1,3,5-trien-2-yl-2,5-dimethyl-4-prop-1-enyl-2,3-dihydropyrrole?
The InChIKey is RIAUCKDBBXPHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N/c1-7-10-13-15(4)20-16(5)18(12-9-3)19(17(20)6)14-11-8-2/h7-13,17,19H,1,4,14H2,2-3,5-6H3.
What are the key properties of 3-but-2-enyl-1-hexa-1,3,5-trien-2-yl-2,5-dimethyl-4-prop-1-enyl-2,3-dihydropyrrole?
3-but-2-enyl-1-hexa-1,3,5-trien-2-yl-2,5-dimethyl-4-prop-1-enyl-2,3-dihydropyrrole has a molecular weight of 269.43 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enyl-1-hexa-1,3,5-trien-2-yl-2,5-dimethyl-4-prop-1-enyl-2,3-dihydropyrrole is sourced from PubChem (CID 123671089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).