1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole

C14H17N — CID 130374274

IUPAC1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole
SMILESC=C/C(C)=C\C(=C/C)n1c(=C)ccc1=C
InChIInChI=1S/C14H17N/c1-6-11(3)10-14(7-2)15-12(4)8-9-13(15)5/h6-10H,1,4-5H2,2-3H3/b11-10-,14-7+
InChIKeyUKLHVHIPHUZWAP-ZRTZICRBSA-N
MW199.30 g/mol
LogP2.30
Rot. Bonds3

About 1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole

1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole (PubChem CID 130374274) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is 1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole.

Molecular Properties

Compound Name1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole
PubChem CID130374274
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC Name1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole
SMILESC=C/C(C)=C\C(=C/C)n1c(=C)ccc1=C
InChIInChI=1S/C14H17N/c1-6-11(3)10-14(7-2)15-12(4)8-9-13(15)5/h6-10H,1,4-5H2,2-3H3/b11-10-,14-7+
InChIKeyUKLHVHIPHUZWAP-ZRTZICRBSA-N
XLogP2.30
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole?
The IUPAC name of 1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole (CID 130374274) is 1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole.
What is the SMILES notation for 1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole?
The canonical SMILES for 1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole is C=C/C(C)=C\C(=C/C)n1c(=C)ccc1=C.
What is the InChIKey of 1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole?
The InChIKey is UKLHVHIPHUZWAP-ZRTZICRBSA-N. The full InChI is InChI=1S/C14H17N/c1-6-11(3)10-14(7-2)15-12(4)8-9-13(15)5/h6-10H,1,4-5H2,2-3H3/b11-10-,14-7+.
What are the key properties of 1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole?
1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole has a molecular weight of 199.30 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole is sourced from PubChem (CID 130374274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).