(E)-1-[(2E)-2-[(Z)-but-2-enylidene]-3-ethenyl-4-methyl-1-propyl-3H-pyrrol-5-yl]-3-methylbut-1-en-2-ol

C19H29NO — CID 167158779

IUPAC(E)-1-[(2E)-2-[(Z)-but-2-enylidene]-3-ethenyl-4-methyl-1-propyl-3H-pyrrol-5-yl]-3-methylbut-1-en-2-ol
SMILESC=CC1C(C)=C(/C=C(/O)C(C)C)N(CCC)/C1=C/C=C\C
InChIInChI=1S/C19H29NO/c1-7-10-11-17-16(9-3)15(6)18(20(17)12-8-2)13-19(21)14(4)5/h7,9-11,13-14,16,21H,3,8,12H2,1-2,4-6H3/b10-7-,17-11+,19-13+
InChIKeyONXFBTXKQJYAJZ-OFTPBDLCSA-N
MW287.45 g/mol
LogP5.35
Rot. Bonds6

About (E)-1-[(2E)-2-[(Z)-but-2-enylidene]-3-ethenyl-4-methyl-1-propyl-3H-pyrrol-5-yl]-3-methylbut-1-en-2-ol

(E)-1-[(2E)-2-[(Z)-but-2-enylidene]-3-ethenyl-4-methyl-1-propyl-3H-pyrrol-5-yl]-3-methylbut-1-en-2-ol (PubChem CID 167158779) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is (E)-1-[(2E)-2-[(Z)-but-2-enylidene]-3-ethenyl-4-methyl-1-propyl-3H-pyrrol-5-yl]-3-methylbut-1-en-2-ol.

Molecular Properties

Compound Name(E)-1-[(2E)-2-[(Z)-but-2-enylidene]-3-ethenyl-4-methyl-1-propyl-3H-pyrrol-5-yl]-3-methylbut-1-en-2-ol
PubChem CID167158779
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name(E)-1-[(2E)-2-[(Z)-but-2-enylidene]-3-ethenyl-4-methyl-1-propyl-3H-pyrrol-5-yl]-3-methylbut-1-en-2-ol
SMILESC=CC1C(C)=C(/C=C(/O)C(C)C)N(CCC)/C1=C/C=C\C
InChIInChI=1S/C19H29NO/c1-7-10-11-17-16(9-3)15(6)18(20(17)12-8-2)13-19(21)14(4)5/h7,9-11,13-14,16,21H,3,8,12H2,1-2,4-6H3/b10-7-,17-11+,19-13+
InChIKeyONXFBTXKQJYAJZ-OFTPBDLCSA-N
XLogP5.35
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.45
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2E)-2-[(Z)-but-2-enylidene]-3-ethenyl-4-methyl-1-propyl-3H-pyrrol-5-yl]-3-methylbut-1-en-2-ol?
The IUPAC name of (E)-1-[(2E)-2-[(Z)-but-2-enylidene]-3-ethenyl-4-methyl-1-propyl-3H-pyrrol-5-yl]-3-methylbut-1-en-2-ol (CID 167158779) is (E)-1-[(2E)-2-[(Z)-but-2-enylidene]-3-ethenyl-4-methyl-1-propyl-3H-pyrrol-5-yl]-3-methylbut-1-en-2-ol.
What is the SMILES notation for (E)-1-[(2E)-2-[(Z)-but-2-enylidene]-3-ethenyl-4-methyl-1-propyl-3H-pyrrol-5-yl]-3-methylbut-1-en-2-ol?
The canonical SMILES for (E)-1-[(2E)-2-[(Z)-but-2-enylidene]-3-ethenyl-4-methyl-1-propyl-3H-pyrrol-5-yl]-3-methylbut-1-en-2-ol is C=CC1C(C)=C(/C=C(/O)C(C)C)N(CCC)/C1=C/C=C\C.
What is the InChIKey of (E)-1-[(2E)-2-[(Z)-but-2-enylidene]-3-ethenyl-4-methyl-1-propyl-3H-pyrrol-5-yl]-3-methylbut-1-en-2-ol?
The InChIKey is ONXFBTXKQJYAJZ-OFTPBDLCSA-N. The full InChI is InChI=1S/C19H29NO/c1-7-10-11-17-16(9-3)15(6)18(20(17)12-8-2)13-19(21)14(4)5/h7,9-11,13-14,16,21H,3,8,12H2,1-2,4-6H3/b10-7-,17-11+,19-13+.
What are the key properties of (E)-1-[(2E)-2-[(Z)-but-2-enylidene]-3-ethenyl-4-methyl-1-propyl-3H-pyrrol-5-yl]-3-methylbut-1-en-2-ol?
(E)-1-[(2E)-2-[(Z)-but-2-enylidene]-3-ethenyl-4-methyl-1-propyl-3H-pyrrol-5-yl]-3-methylbut-1-en-2-ol has a molecular weight of 287.45 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2E)-2-[(Z)-but-2-enylidene]-3-ethenyl-4-methyl-1-propyl-3H-pyrrol-5-yl]-3-methylbut-1-en-2-ol is sourced from PubChem (CID 167158779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).