(2E,3E)-2-ethylidene-3-[1-[(E)-2-methylbut-2-enoxy]propylidene]-1H-pyrrole;(3Z)-penta-1,3-diene

C19H29NO — CID 142216317

IUPAC(2E,3E)-2-ethylidene-3-[1-[(E)-2-methylbut-2-enoxy]propylidene]-1H-pyrrole;(3Z)-penta-1,3-diene
SMILESC/C=C(\C)CO/C(CC)=c1\cc[nH]\c1=C\C.C=C/C=C\C
InChIInChI=1S/C14H21NO.C5H8/c1-5-11(4)10-16-14(7-3)12-8-9-15-13(12)6-2;1-3-5-4-2/h5-6,8-9,15H,7,10H2,1-4H3;3-5H,1H2,2H3/b11-5+,13-6+,14-12+;5-4-
InChIKeyNJTDIGGZVGUFBE-DKXVNBNPSA-N
MW287.45 g/mol
LogP4.06
Rot. Bonds5

About (2E,3E)-2-ethylidene-3-[1-[(E)-2-methylbut-2-enoxy]propylidene]-1H-pyrrole;(3Z)-penta-1,3-diene

(2E,3E)-2-ethylidene-3-[1-[(E)-2-methylbut-2-enoxy]propylidene]-1H-pyrrole;(3Z)-penta-1,3-diene (PubChem CID 142216317) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is (2E,3E)-2-ethylidene-3-[1-[(E)-2-methylbut-2-enoxy]propylidene]-1H-pyrrole;(3Z)-penta-1,3-diene.

Molecular Properties

Compound Name(2E,3E)-2-ethylidene-3-[1-[(E)-2-methylbut-2-enoxy]propylidene]-1H-pyrrole;(3Z)-penta-1,3-diene
PubChem CID142216317
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name(2E,3E)-2-ethylidene-3-[1-[(E)-2-methylbut-2-enoxy]propylidene]-1H-pyrrole;(3Z)-penta-1,3-diene
SMILESC/C=C(\C)CO/C(CC)=c1\cc[nH]\c1=C\C.C=C/C=C\C
InChIInChI=1S/C14H21NO.C5H8/c1-5-11(4)10-16-14(7-3)12-8-9-15-13(12)6-2;1-3-5-4-2/h5-6,8-9,15H,7,10H2,1-4H3;3-5H,1H2,2H3/b11-5+,13-6+,14-12+;5-4-
InChIKeyNJTDIGGZVGUFBE-DKXVNBNPSA-N
XLogP4.06
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 54.06
H-Bond Donors ≤ 51
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 (2E,3E)-2-ethylidene-3-[1-[(E)-2-methylbut-2-enoxy]propylidene]-1H-pyrrole;(3Z)-penta-1,3-diene?
The IUPAC name of (2E,3E)-2-ethylidene-3-[1-[(E)-2-methylbut-2-enoxy]propylidene]-1H-pyrrole;(3Z)-penta-1,3-diene (CID 142216317) is (2E,3E)-2-ethylidene-3-[1-[(E)-2-methylbut-2-enoxy]propylidene]-1H-pyrrole;(3Z)-penta-1,3-diene.
What is the SMILES notation for (2E,3E)-2-ethylidene-3-[1-[(E)-2-methylbut-2-enoxy]propylidene]-1H-pyrrole;(3Z)-penta-1,3-diene?
The canonical SMILES for (2E,3E)-2-ethylidene-3-[1-[(E)-2-methylbut-2-enoxy]propylidene]-1H-pyrrole;(3Z)-penta-1,3-diene is C/C=C(\C)CO/C(CC)=c1\cc[nH]\c1=C\C.C=C/C=C\C.
What is the InChIKey of (2E,3E)-2-ethylidene-3-[1-[(E)-2-methylbut-2-enoxy]propylidene]-1H-pyrrole;(3Z)-penta-1,3-diene?
The InChIKey is NJTDIGGZVGUFBE-DKXVNBNPSA-N. The full InChI is InChI=1S/C14H21NO.C5H8/c1-5-11(4)10-16-14(7-3)12-8-9-15-13(12)6-2;1-3-5-4-2/h5-6,8-9,15H,7,10H2,1-4H3;3-5H,1H2,2H3/b11-5+,13-6+,14-12+;5-4-.
What are the key properties of (2E,3E)-2-ethylidene-3-[1-[(E)-2-methylbut-2-enoxy]propylidene]-1H-pyrrole;(3Z)-penta-1,3-diene?
(2E,3E)-2-ethylidene-3-[1-[(E)-2-methylbut-2-enoxy]propylidene]-1H-pyrrole;(3Z)-penta-1,3-diene has a molecular weight of 287.45 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-2-ethylidene-3-[1-[(E)-2-methylbut-2-enoxy]propylidene]-1H-pyrrole;(3Z)-penta-1,3-diene is sourced from PubChem (CID 142216317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).