(5Z)-4-[(1E)-2-methoxybuta-1,3-dienyl]-1,3-dimethyl-5-pentylidene-2H-pyrrole

C16H25NO — CID 143989148

IUPAC(5Z)-4-[(1E)-2-methoxybuta-1,3-dienyl]-1,3-dimethyl-5-pentylidene-2H-pyrrole
SMILESC=C/C(=C\C1=C(C)CN(C)/C1=C\CCCC)OC
InChIInChI=1S/C16H25NO/c1-6-8-9-10-16-15(11-14(7-2)18-5)13(3)12-17(16)4/h7,10-11H,2,6,8-9,12H2,1,3-5H3/b14-11+,16-10-
InChIKeyYIZAVCQQQQSSFY-UYJJELGDSA-N
MW247.38 g/mol
LogP4.04
Rot. Bonds6

About (5Z)-4-[(1E)-2-methoxybuta-1,3-dienyl]-1,3-dimethyl-5-pentylidene-2H-pyrrole

(5Z)-4-[(1E)-2-methoxybuta-1,3-dienyl]-1,3-dimethyl-5-pentylidene-2H-pyrrole (PubChem CID 143989148) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (5Z)-4-[(1E)-2-methoxybuta-1,3-dienyl]-1,3-dimethyl-5-pentylidene-2H-pyrrole.

Molecular Properties

Compound Name(5Z)-4-[(1E)-2-methoxybuta-1,3-dienyl]-1,3-dimethyl-5-pentylidene-2H-pyrrole
PubChem CID143989148
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(5Z)-4-[(1E)-2-methoxybuta-1,3-dienyl]-1,3-dimethyl-5-pentylidene-2H-pyrrole
SMILESC=C/C(=C\C1=C(C)CN(C)/C1=C\CCCC)OC
InChIInChI=1S/C16H25NO/c1-6-8-9-10-16-15(11-14(7-2)18-5)13(3)12-17(16)4/h7,10-11H,2,6,8-9,12H2,1,3-5H3/b14-11+,16-10-
InChIKeyYIZAVCQQQQSSFY-UYJJELGDSA-N
XLogP4.04
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5Z)-4-[(1E)-2-methoxybuta-1,3-dienyl]-1,3-dimethyl-5-pentylidene-2H-pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5Z)-4-[(1E)-2-methoxybuta-1,3-dienyl]-1,3-dimethyl-5-pentylidene-2H-pyrrole?
The IUPAC name of (5Z)-4-[(1E)-2-methoxybuta-1,3-dienyl]-1,3-dimethyl-5-pentylidene-2H-pyrrole (CID 143989148) is (5Z)-4-[(1E)-2-methoxybuta-1,3-dienyl]-1,3-dimethyl-5-pentylidene-2H-pyrrole.
What is the SMILES notation for (5Z)-4-[(1E)-2-methoxybuta-1,3-dienyl]-1,3-dimethyl-5-pentylidene-2H-pyrrole?
The canonical SMILES for (5Z)-4-[(1E)-2-methoxybuta-1,3-dienyl]-1,3-dimethyl-5-pentylidene-2H-pyrrole is C=C/C(=C\C1=C(C)CN(C)/C1=C\CCCC)OC.
What is the InChIKey of (5Z)-4-[(1E)-2-methoxybuta-1,3-dienyl]-1,3-dimethyl-5-pentylidene-2H-pyrrole?
The InChIKey is YIZAVCQQQQSSFY-UYJJELGDSA-N. The full InChI is InChI=1S/C16H25NO/c1-6-8-9-10-16-15(11-14(7-2)18-5)13(3)12-17(16)4/h7,10-11H,2,6,8-9,12H2,1,3-5H3/b14-11+,16-10-.
What are the key properties of (5Z)-4-[(1E)-2-methoxybuta-1,3-dienyl]-1,3-dimethyl-5-pentylidene-2H-pyrrole?
(5Z)-4-[(1E)-2-methoxybuta-1,3-dienyl]-1,3-dimethyl-5-pentylidene-2H-pyrrole has a molecular weight of 247.38 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4-[(1E)-2-methoxybuta-1,3-dienyl]-1,3-dimethyl-5-pentylidene-2H-pyrrole is sourced from PubChem (CID 143989148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).