11-butyl-8-[(4Z)-hexa-2,4-dienyl]-3-methyl-3-azaspiro[5.5]undec-8-ene

C21H35N — CID 130371397

IUPAC11-butyl-8-[(4Z)-hexa-2,4-dienyl]-3-methyl-3-azaspiro[5.5]undec-8-ene
SMILESC/C=C\C=CCC1=CCC(CCCC)C2(CCN(C)CC2)C1
InChIInChI=1S/C21H35N/c1-4-6-8-9-10-19-12-13-20(11-7-5-2)21(18-19)14-16-22(3)17-15-21/h4,6,8-9,12,20H,5,7,10-11,13-18H2,1-3H3/b6-4-,9-8?
InChIKeyRHLLLVOUVFGWBM-GWJDWTGUSA-N
MW301.52 g/mol
LogP5.75
Rot. Bonds6

About 11-butyl-8-[(4Z)-hexa-2,4-dienyl]-3-methyl-3-azaspiro[5.5]undec-8-ene

11-butyl-8-[(4Z)-hexa-2,4-dienyl]-3-methyl-3-azaspiro[5.5]undec-8-ene (PubChem CID 130371397) has the molecular formula C21H35N and a molecular weight of 301.52 g/mol. Its IUPAC name is 11-butyl-8-[(4Z)-hexa-2,4-dienyl]-3-methyl-3-azaspiro[5.5]undec-8-ene.

Molecular Properties

Compound Name11-butyl-8-[(4Z)-hexa-2,4-dienyl]-3-methyl-3-azaspiro[5.5]undec-8-ene
PubChem CID130371397
Molecular FormulaC21H35N
Molecular Weight301.52 g/mol
Exact Mass301.28
IUPAC Name11-butyl-8-[(4Z)-hexa-2,4-dienyl]-3-methyl-3-azaspiro[5.5]undec-8-ene
SMILESC/C=C\C=CCC1=CCC(CCCC)C2(CCN(C)CC2)C1
InChIInChI=1S/C21H35N/c1-4-6-8-9-10-19-12-13-20(11-7-5-2)21(18-19)14-16-22(3)17-15-21/h4,6,8-9,12,20H,5,7,10-11,13-18H2,1-3H3/b6-4-,9-8?
InChIKeyRHLLLVOUVFGWBM-GWJDWTGUSA-N
XLogP5.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.52
LogP ≤ 55.75
H-Bond Donors ≤ 50
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 11-butyl-8-[(4Z)-hexa-2,4-dienyl]-3-methyl-3-azaspiro[5.5]undec-8-ene?
The IUPAC name of 11-butyl-8-[(4Z)-hexa-2,4-dienyl]-3-methyl-3-azaspiro[5.5]undec-8-ene (CID 130371397) is 11-butyl-8-[(4Z)-hexa-2,4-dienyl]-3-methyl-3-azaspiro[5.5]undec-8-ene.
What is the SMILES notation for 11-butyl-8-[(4Z)-hexa-2,4-dienyl]-3-methyl-3-azaspiro[5.5]undec-8-ene?
The canonical SMILES for 11-butyl-8-[(4Z)-hexa-2,4-dienyl]-3-methyl-3-azaspiro[5.5]undec-8-ene is C/C=C\C=CCC1=CCC(CCCC)C2(CCN(C)CC2)C1.
What is the InChIKey of 11-butyl-8-[(4Z)-hexa-2,4-dienyl]-3-methyl-3-azaspiro[5.5]undec-8-ene?
The InChIKey is RHLLLVOUVFGWBM-GWJDWTGUSA-N. The full InChI is InChI=1S/C21H35N/c1-4-6-8-9-10-19-12-13-20(11-7-5-2)21(18-19)14-16-22(3)17-15-21/h4,6,8-9,12,20H,5,7,10-11,13-18H2,1-3H3/b6-4-,9-8?.
What are the key properties of 11-butyl-8-[(4Z)-hexa-2,4-dienyl]-3-methyl-3-azaspiro[5.5]undec-8-ene?
11-butyl-8-[(4Z)-hexa-2,4-dienyl]-3-methyl-3-azaspiro[5.5]undec-8-ene has a molecular weight of 301.52 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-butyl-8-[(4Z)-hexa-2,4-dienyl]-3-methyl-3-azaspiro[5.5]undec-8-ene is sourced from PubChem (CID 130371397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).