3-[(3E,6Z)-5-propan-2-ylidenenona-1,3,6,8-tetraen-4-yl]-4,5,6,7-tetrahydro-1H-isoindole

C20H25N — CID 89188332

IUPAC3-[(3E,6Z)-5-propan-2-ylidenenona-1,3,6,8-tetraen-4-yl]-4,5,6,7-tetrahydro-1H-isoindole
SMILESC=C/C=C\C(=C(C)C)/C(=C/C=C)C1=NCC2=C1CCCC2
InChIInChI=1S/C20H25N/c1-5-7-12-17(15(3)4)19(10-6-2)20-18-13-9-8-11-16(18)14-21-20/h5-7,10,12H,1-2,8-9,11,13-14H2,3-4H3/b12-7-,19-10+
InChIKeyVEZPZZWMKJIFEI-SXOCHVFJSA-N
MW279.43 g/mol
LogP5.50
Rot. Bonds5

About 3-[(3E,6Z)-5-propan-2-ylidenenona-1,3,6,8-tetraen-4-yl]-4,5,6,7-tetrahydro-1H-isoindole

3-[(3E,6Z)-5-propan-2-ylidenenona-1,3,6,8-tetraen-4-yl]-4,5,6,7-tetrahydro-1H-isoindole (PubChem CID 89188332) has the molecular formula C20H25N and a molecular weight of 279.43 g/mol. Its IUPAC name is 3-[(3E,6Z)-5-propan-2-ylidenenona-1,3,6,8-tetraen-4-yl]-4,5,6,7-tetrahydro-1H-isoindole.

Molecular Properties

Compound Name3-[(3E,6Z)-5-propan-2-ylidenenona-1,3,6,8-tetraen-4-yl]-4,5,6,7-tetrahydro-1H-isoindole
PubChem CID89188332
Molecular FormulaC20H25N
Molecular Weight279.43 g/mol
Exact Mass279.20
IUPAC Name3-[(3E,6Z)-5-propan-2-ylidenenona-1,3,6,8-tetraen-4-yl]-4,5,6,7-tetrahydro-1H-isoindole
SMILESC=C/C=C\C(=C(C)C)/C(=C/C=C)C1=NCC2=C1CCCC2
InChIInChI=1S/C20H25N/c1-5-7-12-17(15(3)4)19(10-6-2)20-18-13-9-8-11-16(18)14-21-20/h5-7,10,12H,1-2,8-9,11,13-14H2,3-4H3/b12-7-,19-10+
InChIKeyVEZPZZWMKJIFEI-SXOCHVFJSA-N
XLogP5.50
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.43
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[(3E,6Z)-5-propan-2-ylidenenona-1,3,6,8-tetraen-4-yl]-4,5,6,7-tetrahydro-1H-isoindole 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 3-[(3E,6Z)-5-propan-2-ylidenenona-1,3,6,8-tetraen-4-yl]-4,5,6,7-tetrahydro-1H-isoindole?
The IUPAC name of 3-[(3E,6Z)-5-propan-2-ylidenenona-1,3,6,8-tetraen-4-yl]-4,5,6,7-tetrahydro-1H-isoindole (CID 89188332) is 3-[(3E,6Z)-5-propan-2-ylidenenona-1,3,6,8-tetraen-4-yl]-4,5,6,7-tetrahydro-1H-isoindole.
What is the SMILES notation for 3-[(3E,6Z)-5-propan-2-ylidenenona-1,3,6,8-tetraen-4-yl]-4,5,6,7-tetrahydro-1H-isoindole?
The canonical SMILES for 3-[(3E,6Z)-5-propan-2-ylidenenona-1,3,6,8-tetraen-4-yl]-4,5,6,7-tetrahydro-1H-isoindole is C=C/C=C\C(=C(C)C)/C(=C/C=C)C1=NCC2=C1CCCC2.
What is the InChIKey of 3-[(3E,6Z)-5-propan-2-ylidenenona-1,3,6,8-tetraen-4-yl]-4,5,6,7-tetrahydro-1H-isoindole?
The InChIKey is VEZPZZWMKJIFEI-SXOCHVFJSA-N. The full InChI is InChI=1S/C20H25N/c1-5-7-12-17(15(3)4)19(10-6-2)20-18-13-9-8-11-16(18)14-21-20/h5-7,10,12H,1-2,8-9,11,13-14H2,3-4H3/b12-7-,19-10+.
What are the key properties of 3-[(3E,6Z)-5-propan-2-ylidenenona-1,3,6,8-tetraen-4-yl]-4,5,6,7-tetrahydro-1H-isoindole?
3-[(3E,6Z)-5-propan-2-ylidenenona-1,3,6,8-tetraen-4-yl]-4,5,6,7-tetrahydro-1H-isoindole has a molecular weight of 279.43 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,6Z)-5-propan-2-ylidenenona-1,3,6,8-tetraen-4-yl]-4,5,6,7-tetrahydro-1H-isoindole is sourced from PubChem (CID 89188332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).