(2E,6E)-9-cyclobutyl-5-[(2S)-2-[(3E)-4-ethyl-3-ethylideneheptyl]-2-methylcyclopropyl]-N,7-dimethylnona-2,6-dien-1-imine

C30H51N — CID 134477453

IUPAC(2E,6E)-9-cyclobutyl-5-[(2S)-2-[(3E)-4-ethyl-3-ethylideneheptyl]-2-methylcyclopropyl]-N,7-dimethylnona-2,6-dien-1-imine
SMILESC/C=C(\CC[C@@]1(C)CC1C(/C=C(\C)CCC1CCC1)C/C=C/C=N/C)C(CC)CCC
InChIInChI=1S/C30H51N/c1-7-13-26(8-2)27(9-3)19-20-30(5)23-29(30)28(16-10-11-21-31-6)22-24(4)17-18-25-14-12-15-25/h9-11,21-22,25-26,28-29H,7-8,12-20,23H2,1-6H3/b11-10+,24-22+,27-9+,31-21+/t26?,28?,29?,30-/m0/s1
InChIKeyALTTVCPFHYKOOI-DIYCGQQZSA-N
MW425.75 g/mol
LogP9.36
Rot. Bonds15

About (2E,6E)-9-cyclobutyl-5-[(2S)-2-[(3E)-4-ethyl-3-ethylideneheptyl]-2-methylcyclopropyl]-N,7-dimethylnona-2,6-dien-1-imine

(2E,6E)-9-cyclobutyl-5-[(2S)-2-[(3E)-4-ethyl-3-ethylideneheptyl]-2-methylcyclopropyl]-N,7-dimethylnona-2,6-dien-1-imine (PubChem CID 134477453) has the molecular formula C30H51N and a molecular weight of 425.75 g/mol. Its IUPAC name is (2E,6E)-9-cyclobutyl-5-[(2S)-2-[(3E)-4-ethyl-3-ethylideneheptyl]-2-methylcyclopropyl]-N,7-dimethylnona-2,6-dien-1-imine.

Molecular Properties

Compound Name(2E,6E)-9-cyclobutyl-5-[(2S)-2-[(3E)-4-ethyl-3-ethylideneheptyl]-2-methylcyclopropyl]-N,7-dimethylnona-2,6-dien-1-imine
PubChem CID134477453
Molecular FormulaC30H51N
Molecular Weight425.75 g/mol
Exact Mass425.40
IUPAC Name(2E,6E)-9-cyclobutyl-5-[(2S)-2-[(3E)-4-ethyl-3-ethylideneheptyl]-2-methylcyclopropyl]-N,7-dimethylnona-2,6-dien-1-imine
SMILESC/C=C(\CC[C@@]1(C)CC1C(/C=C(\C)CCC1CCC1)C/C=C/C=N/C)C(CC)CCC
InChIInChI=1S/C30H51N/c1-7-13-26(8-2)27(9-3)19-20-30(5)23-29(30)28(16-10-11-21-31-6)22-24(4)17-18-25-14-12-15-25/h9-11,21-22,25-26,28-29H,7-8,12-20,23H2,1-6H3/b11-10+,24-22+,27-9+,31-21+/t26?,28?,29?,30-/m0/s1
InChIKeyALTTVCPFHYKOOI-DIYCGQQZSA-N
XLogP9.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.75
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2E,6E)-9-cyclobutyl-5-[(2S)-2-[(3E)-4-ethyl-3-ethylideneheptyl]-2-methylcyclopropyl]-N,7-dimethylnona-2,6-dien-1-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-9-cyclobutyl-5-[(2S)-2-[(3E)-4-ethyl-3-ethylideneheptyl]-2-methylcyclopropyl]-N,7-dimethylnona-2,6-dien-1-imine?
The IUPAC name of (2E,6E)-9-cyclobutyl-5-[(2S)-2-[(3E)-4-ethyl-3-ethylideneheptyl]-2-methylcyclopropyl]-N,7-dimethylnona-2,6-dien-1-imine (CID 134477453) is (2E,6E)-9-cyclobutyl-5-[(2S)-2-[(3E)-4-ethyl-3-ethylideneheptyl]-2-methylcyclopropyl]-N,7-dimethylnona-2,6-dien-1-imine.
What is the SMILES notation for (2E,6E)-9-cyclobutyl-5-[(2S)-2-[(3E)-4-ethyl-3-ethylideneheptyl]-2-methylcyclopropyl]-N,7-dimethylnona-2,6-dien-1-imine?
The canonical SMILES for (2E,6E)-9-cyclobutyl-5-[(2S)-2-[(3E)-4-ethyl-3-ethylideneheptyl]-2-methylcyclopropyl]-N,7-dimethylnona-2,6-dien-1-imine is C/C=C(\CC[C@@]1(C)CC1C(/C=C(\C)CCC1CCC1)C/C=C/C=N/C)C(CC)CCC.
What is the InChIKey of (2E,6E)-9-cyclobutyl-5-[(2S)-2-[(3E)-4-ethyl-3-ethylideneheptyl]-2-methylcyclopropyl]-N,7-dimethylnona-2,6-dien-1-imine?
The InChIKey is ALTTVCPFHYKOOI-DIYCGQQZSA-N. The full InChI is InChI=1S/C30H51N/c1-7-13-26(8-2)27(9-3)19-20-30(5)23-29(30)28(16-10-11-21-31-6)22-24(4)17-18-25-14-12-15-25/h9-11,21-22,25-26,28-29H,7-8,12-20,23H2,1-6H3/b11-10+,24-22+,27-9+,31-21+/t26?,28?,29?,30-/m0/s1.
What are the key properties of (2E,6E)-9-cyclobutyl-5-[(2S)-2-[(3E)-4-ethyl-3-ethylideneheptyl]-2-methylcyclopropyl]-N,7-dimethylnona-2,6-dien-1-imine?
(2E,6E)-9-cyclobutyl-5-[(2S)-2-[(3E)-4-ethyl-3-ethylideneheptyl]-2-methylcyclopropyl]-N,7-dimethylnona-2,6-dien-1-imine has a molecular weight of 425.75 g/mol, XLogP of 9.36, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-9-cyclobutyl-5-[(2S)-2-[(3E)-4-ethyl-3-ethylideneheptyl]-2-methylcyclopropyl]-N,7-dimethylnona-2,6-dien-1-imine is sourced from PubChem (CID 134477453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).