1-[(3E,5Z,8E)-8-ethenyl-5-[(Z)-4-ethylhex-4-en-3-ylidene]-10,11-dimethyldodeca-3,8,10-trien-6-yn-4-yl]-4-methylpiperidine

C30H45N — CID 130329687

IUPAC1-[(3E,5Z,8E)-8-ethenyl-5-[(Z)-4-ethylhex-4-en-3-ylidene]-10,11-dimethyldodeca-3,8,10-trien-6-yn-4-yl]-4-methylpiperidine
SMILESC=C/C(C#CC(=C(CC)/C(=C\C)CC)/C(=C\CC)N1CCC(C)CC1)=C\C(C)=C(C)C
InChIInChI=1S/C30H45N/c1-10-15-30(31-20-18-24(8)19-21-31)29(28(14-5)27(12-3)13-4)17-16-26(11-2)22-25(9)23(6)7/h11-12,15,22,24H,2,10,13-14,18-21H2,1,3-9H3/b26-22+,27-12-,29-28-,30-15+
InChIKeyLAPOPUHPSATHMK-SYSOSYCPSA-N
MW419.70 g/mol
LogP8.55
Rot. Bonds8

About 1-[(3E,5Z,8E)-8-ethenyl-5-[(Z)-4-ethylhex-4-en-3-ylidene]-10,11-dimethyldodeca-3,8,10-trien-6-yn-4-yl]-4-methylpiperidine

1-[(3E,5Z,8E)-8-ethenyl-5-[(Z)-4-ethylhex-4-en-3-ylidene]-10,11-dimethyldodeca-3,8,10-trien-6-yn-4-yl]-4-methylpiperidine (PubChem CID 130329687) has the molecular formula C30H45N and a molecular weight of 419.70 g/mol. Its IUPAC name is 1-[(3E,5Z,8E)-8-ethenyl-5-[(Z)-4-ethylhex-4-en-3-ylidene]-10,11-dimethyldodeca-3,8,10-trien-6-yn-4-yl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[(3E,5Z,8E)-8-ethenyl-5-[(Z)-4-ethylhex-4-en-3-ylidene]-10,11-dimethyldodeca-3,8,10-trien-6-yn-4-yl]-4-methylpiperidine
PubChem CID130329687
Molecular FormulaC30H45N
Molecular Weight419.70 g/mol
Exact Mass419.36
IUPAC Name1-[(3E,5Z,8E)-8-ethenyl-5-[(Z)-4-ethylhex-4-en-3-ylidene]-10,11-dimethyldodeca-3,8,10-trien-6-yn-4-yl]-4-methylpiperidine
SMILESC=C/C(C#CC(=C(CC)/C(=C\C)CC)/C(=C\CC)N1CCC(C)CC1)=C\C(C)=C(C)C
InChIInChI=1S/C30H45N/c1-10-15-30(31-20-18-24(8)19-21-31)29(28(14-5)27(12-3)13-4)17-16-26(11-2)22-25(9)23(6)7/h11-12,15,22,24H,2,10,13-14,18-21H2,1,3-9H3/b26-22+,27-12-,29-28-,30-15+
InChIKeyLAPOPUHPSATHMK-SYSOSYCPSA-N
XLogP8.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.70
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z,8E)-8-ethenyl-5-[(Z)-4-ethylhex-4-en-3-ylidene]-10,11-dimethyldodeca-3,8,10-trien-6-yn-4-yl]-4-methylpiperidine?
The IUPAC name of 1-[(3E,5Z,8E)-8-ethenyl-5-[(Z)-4-ethylhex-4-en-3-ylidene]-10,11-dimethyldodeca-3,8,10-trien-6-yn-4-yl]-4-methylpiperidine (CID 130329687) is 1-[(3E,5Z,8E)-8-ethenyl-5-[(Z)-4-ethylhex-4-en-3-ylidene]-10,11-dimethyldodeca-3,8,10-trien-6-yn-4-yl]-4-methylpiperidine.
What is the SMILES notation for 1-[(3E,5Z,8E)-8-ethenyl-5-[(Z)-4-ethylhex-4-en-3-ylidene]-10,11-dimethyldodeca-3,8,10-trien-6-yn-4-yl]-4-methylpiperidine?
The canonical SMILES for 1-[(3E,5Z,8E)-8-ethenyl-5-[(Z)-4-ethylhex-4-en-3-ylidene]-10,11-dimethyldodeca-3,8,10-trien-6-yn-4-yl]-4-methylpiperidine is C=C/C(C#CC(=C(CC)/C(=C\C)CC)/C(=C\CC)N1CCC(C)CC1)=C\C(C)=C(C)C.
What is the InChIKey of 1-[(3E,5Z,8E)-8-ethenyl-5-[(Z)-4-ethylhex-4-en-3-ylidene]-10,11-dimethyldodeca-3,8,10-trien-6-yn-4-yl]-4-methylpiperidine?
The InChIKey is LAPOPUHPSATHMK-SYSOSYCPSA-N. The full InChI is InChI=1S/C30H45N/c1-10-15-30(31-20-18-24(8)19-21-31)29(28(14-5)27(12-3)13-4)17-16-26(11-2)22-25(9)23(6)7/h11-12,15,22,24H,2,10,13-14,18-21H2,1,3-9H3/b26-22+,27-12-,29-28-,30-15+.
What are the key properties of 1-[(3E,5Z,8E)-8-ethenyl-5-[(Z)-4-ethylhex-4-en-3-ylidene]-10,11-dimethyldodeca-3,8,10-trien-6-yn-4-yl]-4-methylpiperidine?
1-[(3E,5Z,8E)-8-ethenyl-5-[(Z)-4-ethylhex-4-en-3-ylidene]-10,11-dimethyldodeca-3,8,10-trien-6-yn-4-yl]-4-methylpiperidine has a molecular weight of 419.70 g/mol, XLogP of 8.55, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z,8E)-8-ethenyl-5-[(Z)-4-ethylhex-4-en-3-ylidene]-10,11-dimethyldodeca-3,8,10-trien-6-yn-4-yl]-4-methylpiperidine is sourced from PubChem (CID 130329687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).