5-but-1-enyl-3-ethenyl-4-methyl-1-(3-methylbutan-2-yl)-2-prop-1-enyl-2,3-dihydropyrrole

C19H31N — CID 123376044

IUPAC5-but-1-enyl-3-ethenyl-4-methyl-1-(3-methylbutan-2-yl)-2-prop-1-enyl-2,3-dihydropyrrole
SMILESC=CC1C(C)=C(C=CCC)N(C(C)C(C)C)C1C=CC
InChIInChI=1S/C19H31N/c1-8-11-13-18-15(6)17(10-3)19(12-9-2)20(18)16(7)14(4)5/h9-14,16-17,19H,3,8H2,1-2,4-7H3
InChIKeyTUAJNHJBCJZMHQ-UHFFFAOYSA-N
MW273.46 g/mol
LogP5.33
Rot. Bonds6

About 5-but-1-enyl-3-ethenyl-4-methyl-1-(3-methylbutan-2-yl)-2-prop-1-enyl-2,3-dihydropyrrole

5-but-1-enyl-3-ethenyl-4-methyl-1-(3-methylbutan-2-yl)-2-prop-1-enyl-2,3-dihydropyrrole (PubChem CID 123376044) has the molecular formula C19H31N and a molecular weight of 273.46 g/mol. Its IUPAC name is 5-but-1-enyl-3-ethenyl-4-methyl-1-(3-methylbutan-2-yl)-2-prop-1-enyl-2,3-dihydropyrrole.

Molecular Properties

Compound Name5-but-1-enyl-3-ethenyl-4-methyl-1-(3-methylbutan-2-yl)-2-prop-1-enyl-2,3-dihydropyrrole
PubChem CID123376044
Molecular FormulaC19H31N
Molecular Weight273.46 g/mol
Exact Mass273.25
IUPAC Name5-but-1-enyl-3-ethenyl-4-methyl-1-(3-methylbutan-2-yl)-2-prop-1-enyl-2,3-dihydropyrrole
SMILESC=CC1C(C)=C(C=CCC)N(C(C)C(C)C)C1C=CC
InChIInChI=1S/C19H31N/c1-8-11-13-18-15(6)17(10-3)19(12-9-2)20(18)16(7)14(4)5/h9-14,16-17,19H,3,8H2,1-2,4-7H3
InChIKeyTUAJNHJBCJZMHQ-UHFFFAOYSA-N
XLogP5.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.46
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 156543753
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CID 176935004
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CID 134838483
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CID 15514429
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CID 13212526
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CID 58449484
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CID 58449568
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CID 66765762
CID 66765762

Frequently Asked Questions

What is the IUPAC name of 5-but-1-enyl-3-ethenyl-4-methyl-1-(3-methylbutan-2-yl)-2-prop-1-enyl-2,3-dihydropyrrole?
The IUPAC name of 5-but-1-enyl-3-ethenyl-4-methyl-1-(3-methylbutan-2-yl)-2-prop-1-enyl-2,3-dihydropyrrole (CID 123376044) is 5-but-1-enyl-3-ethenyl-4-methyl-1-(3-methylbutan-2-yl)-2-prop-1-enyl-2,3-dihydropyrrole.
What is the SMILES notation for 5-but-1-enyl-3-ethenyl-4-methyl-1-(3-methylbutan-2-yl)-2-prop-1-enyl-2,3-dihydropyrrole?
The canonical SMILES for 5-but-1-enyl-3-ethenyl-4-methyl-1-(3-methylbutan-2-yl)-2-prop-1-enyl-2,3-dihydropyrrole is C=CC1C(C)=C(C=CCC)N(C(C)C(C)C)C1C=CC.
What is the InChIKey of 5-but-1-enyl-3-ethenyl-4-methyl-1-(3-methylbutan-2-yl)-2-prop-1-enyl-2,3-dihydropyrrole?
The InChIKey is TUAJNHJBCJZMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N/c1-8-11-13-18-15(6)17(10-3)19(12-9-2)20(18)16(7)14(4)5/h9-14,16-17,19H,3,8H2,1-2,4-7H3.
What are the key properties of 5-but-1-enyl-3-ethenyl-4-methyl-1-(3-methylbutan-2-yl)-2-prop-1-enyl-2,3-dihydropyrrole?
5-but-1-enyl-3-ethenyl-4-methyl-1-(3-methylbutan-2-yl)-2-prop-1-enyl-2,3-dihydropyrrole has a molecular weight of 273.46 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-enyl-3-ethenyl-4-methyl-1-(3-methylbutan-2-yl)-2-prop-1-enyl-2,3-dihydropyrrole is sourced from PubChem (CID 123376044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).