5-(5-ethyl-2,3,3-trimethylheptan-2-yl)-6-methylidenecyclohexa-2,4-dien-1-imine

C19H31N — CID 167037882

IUPAC5-(5-ethyl-2,3,3-trimethylheptan-2-yl)-6-methylidenecyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=CC=C(C(C)(C)C(C)(C)CC(CC)CC)C1=C
InChIInChI=1S/C19H31N/c1-8-15(9-2)13-18(4,5)19(6,7)16-11-10-12-17(20)14(16)3/h10-12,15,20H,3,8-9,13H2,1-2,4-7H3/b20-17+
InChIKeyLVDLWMSUGZGWDE-LVZFUZTISA-N
MW273.46 g/mol
LogP5.94
Rot. Bonds6

About 5-(5-ethyl-2,3,3-trimethylheptan-2-yl)-6-methylidenecyclohexa-2,4-dien-1-imine

5-(5-ethyl-2,3,3-trimethylheptan-2-yl)-6-methylidenecyclohexa-2,4-dien-1-imine (PubChem CID 167037882) has the molecular formula C19H31N and a molecular weight of 273.46 g/mol. Its IUPAC name is 5-(5-ethyl-2,3,3-trimethylheptan-2-yl)-6-methylidenecyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name5-(5-ethyl-2,3,3-trimethylheptan-2-yl)-6-methylidenecyclohexa-2,4-dien-1-imine
PubChem CID167037882
Molecular FormulaC19H31N
Molecular Weight273.46 g/mol
Exact Mass273.25
IUPAC Name5-(5-ethyl-2,3,3-trimethylheptan-2-yl)-6-methylidenecyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=CC=C(C(C)(C)C(C)(C)CC(CC)CC)C1=C
InChIInChI=1S/C19H31N/c1-8-15(9-2)13-18(4,5)19(6,7)16-11-10-12-17(20)14(16)3/h10-12,15,20H,3,8-9,13H2,1-2,4-7H3/b20-17+
InChIKeyLVDLWMSUGZGWDE-LVZFUZTISA-N
XLogP5.94
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.46
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-ethyl-2,3,3-trimethylheptan-2-yl)-6-methylidenecyclohexa-2,4-dien-1-imine?
The IUPAC name of 5-(5-ethyl-2,3,3-trimethylheptan-2-yl)-6-methylidenecyclohexa-2,4-dien-1-imine (CID 167037882) is 5-(5-ethyl-2,3,3-trimethylheptan-2-yl)-6-methylidenecyclohexa-2,4-dien-1-imine.
What is the SMILES notation for 5-(5-ethyl-2,3,3-trimethylheptan-2-yl)-6-methylidenecyclohexa-2,4-dien-1-imine?
The canonical SMILES for 5-(5-ethyl-2,3,3-trimethylheptan-2-yl)-6-methylidenecyclohexa-2,4-dien-1-imine is [H]/N=C1\C=CC=C(C(C)(C)C(C)(C)CC(CC)CC)C1=C.
What is the InChIKey of 5-(5-ethyl-2,3,3-trimethylheptan-2-yl)-6-methylidenecyclohexa-2,4-dien-1-imine?
The InChIKey is LVDLWMSUGZGWDE-LVZFUZTISA-N. The full InChI is InChI=1S/C19H31N/c1-8-15(9-2)13-18(4,5)19(6,7)16-11-10-12-17(20)14(16)3/h10-12,15,20H,3,8-9,13H2,1-2,4-7H3/b20-17+.
What are the key properties of 5-(5-ethyl-2,3,3-trimethylheptan-2-yl)-6-methylidenecyclohexa-2,4-dien-1-imine?
5-(5-ethyl-2,3,3-trimethylheptan-2-yl)-6-methylidenecyclohexa-2,4-dien-1-imine has a molecular weight of 273.46 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-ethyl-2,3,3-trimethylheptan-2-yl)-6-methylidenecyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 167037882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).