3-[(1E,6Z)-6-butan-2-yl-4-ethyl-2,3,9-trimethylcyclonona-1,6-dien-1-yl]-2-methylbutan-1-imine

C23H41N — CID 170402703

IUPAC3-[(1E,6Z)-6-butan-2-yl-4-ethyl-2,3,9-trimethylcyclonona-1,6-dien-1-yl]-2-methylbutan-1-imine
SMILES[H]/N=C/C(C)C(C)/C1=C(/C)C(C)C(CC)C/C(C(C)CC)=C/CC1C
InChIInChI=1S/C23H41N/c1-9-15(3)22-12-11-16(4)23(18(6)17(5)14-24)20(8)19(7)21(10-2)13-22/h12,14-19,21,24H,9-11,13H2,1-8H3/b22-12-,23-20-,24-14+
InChIKeyXQALTOLRQCILAM-ARCDFFSMSA-N
MW331.59 g/mol
LogP7.29
Rot. Bonds6

About 3-[(1E,6Z)-6-butan-2-yl-4-ethyl-2,3,9-trimethylcyclonona-1,6-dien-1-yl]-2-methylbutan-1-imine

3-[(1E,6Z)-6-butan-2-yl-4-ethyl-2,3,9-trimethylcyclonona-1,6-dien-1-yl]-2-methylbutan-1-imine (PubChem CID 170402703) has the molecular formula C23H41N and a molecular weight of 331.59 g/mol. Its IUPAC name is 3-[(1E,6Z)-6-butan-2-yl-4-ethyl-2,3,9-trimethylcyclonona-1,6-dien-1-yl]-2-methylbutan-1-imine.

Molecular Properties

Compound Name3-[(1E,6Z)-6-butan-2-yl-4-ethyl-2,3,9-trimethylcyclonona-1,6-dien-1-yl]-2-methylbutan-1-imine
PubChem CID170402703
Molecular FormulaC23H41N
Molecular Weight331.59 g/mol
Exact Mass331.32
IUPAC Name3-[(1E,6Z)-6-butan-2-yl-4-ethyl-2,3,9-trimethylcyclonona-1,6-dien-1-yl]-2-methylbutan-1-imine
SMILES[H]/N=C/C(C)C(C)/C1=C(/C)C(C)C(CC)C/C(C(C)CC)=C/CC1C
InChIInChI=1S/C23H41N/c1-9-15(3)22-12-11-16(4)23(18(6)17(5)14-24)20(8)19(7)21(10-2)13-22/h12,14-19,21,24H,9-11,13H2,1-8H3/b22-12-,23-20-,24-14+
InChIKeyXQALTOLRQCILAM-ARCDFFSMSA-N
XLogP7.29
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.59
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E,6Z)-6-butan-2-yl-4-ethyl-2,3,9-trimethylcyclonona-1,6-dien-1-yl]-2-methylbutan-1-imine?
The IUPAC name of 3-[(1E,6Z)-6-butan-2-yl-4-ethyl-2,3,9-trimethylcyclonona-1,6-dien-1-yl]-2-methylbutan-1-imine (CID 170402703) is 3-[(1E,6Z)-6-butan-2-yl-4-ethyl-2,3,9-trimethylcyclonona-1,6-dien-1-yl]-2-methylbutan-1-imine.
What is the SMILES notation for 3-[(1E,6Z)-6-butan-2-yl-4-ethyl-2,3,9-trimethylcyclonona-1,6-dien-1-yl]-2-methylbutan-1-imine?
The canonical SMILES for 3-[(1E,6Z)-6-butan-2-yl-4-ethyl-2,3,9-trimethylcyclonona-1,6-dien-1-yl]-2-methylbutan-1-imine is [H]/N=C/C(C)C(C)/C1=C(/C)C(C)C(CC)C/C(C(C)CC)=C/CC1C.
What is the InChIKey of 3-[(1E,6Z)-6-butan-2-yl-4-ethyl-2,3,9-trimethylcyclonona-1,6-dien-1-yl]-2-methylbutan-1-imine?
The InChIKey is XQALTOLRQCILAM-ARCDFFSMSA-N. The full InChI is InChI=1S/C23H41N/c1-9-15(3)22-12-11-16(4)23(18(6)17(5)14-24)20(8)19(7)21(10-2)13-22/h12,14-19,21,24H,9-11,13H2,1-8H3/b22-12-,23-20-,24-14+.
What are the key properties of 3-[(1E,6Z)-6-butan-2-yl-4-ethyl-2,3,9-trimethylcyclonona-1,6-dien-1-yl]-2-methylbutan-1-imine?
3-[(1E,6Z)-6-butan-2-yl-4-ethyl-2,3,9-trimethylcyclonona-1,6-dien-1-yl]-2-methylbutan-1-imine has a molecular weight of 331.59 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,6Z)-6-butan-2-yl-4-ethyl-2,3,9-trimethylcyclonona-1,6-dien-1-yl]-2-methylbutan-1-imine is sourced from PubChem (CID 170402703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).