(1Z)-1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)-3-methylidenepent-4-en-2-imine

C16H21N — CID 166959090

IUPAC(1Z)-1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)-3-methylidenepent-4-en-2-imine
SMILES[H]N=C(/C=C1/CC2CC(C1=C)C2(C)C)C(=C)C=C
InChIInChI=1S/C16H21N/c1-6-10(2)15(17)8-12-7-13-9-14(11(12)3)16(13,4)5/h6,8,13-14,17H,1-3,7,9H2,4-5H3/b12-8-,17-15-
InChIKeyXMEPUEFFGDCNPY-LVFICAAZSA-N
MW227.35 g/mol
LogP4.30
Rot. Bonds3

About (1Z)-1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)-3-methylidenepent-4-en-2-imine

(1Z)-1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)-3-methylidenepent-4-en-2-imine (PubChem CID 166959090) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is (1Z)-1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)-3-methylidenepent-4-en-2-imine.

Molecular Properties

Compound Name(1Z)-1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)-3-methylidenepent-4-en-2-imine
PubChem CID166959090
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name(1Z)-1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)-3-methylidenepent-4-en-2-imine
SMILES[H]N=C(/C=C1/CC2CC(C1=C)C2(C)C)C(=C)C=C
InChIInChI=1S/C16H21N/c1-6-10(2)15(17)8-12-7-13-9-14(11(12)3)16(13,4)5/h6,8,13-14,17H,1-3,7,9H2,4-5H3/b12-8-,17-15-
InChIKeyXMEPUEFFGDCNPY-LVFICAAZSA-N
XLogP4.30
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)-3-methylidenepent-4-en-2-imine?
The IUPAC name of (1Z)-1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)-3-methylidenepent-4-en-2-imine (CID 166959090) is (1Z)-1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)-3-methylidenepent-4-en-2-imine.
What is the SMILES notation for (1Z)-1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)-3-methylidenepent-4-en-2-imine?
The canonical SMILES for (1Z)-1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)-3-methylidenepent-4-en-2-imine is [H]N=C(/C=C1/CC2CC(C1=C)C2(C)C)C(=C)C=C.
What is the InChIKey of (1Z)-1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)-3-methylidenepent-4-en-2-imine?
The InChIKey is XMEPUEFFGDCNPY-LVFICAAZSA-N. The full InChI is InChI=1S/C16H21N/c1-6-10(2)15(17)8-12-7-13-9-14(11(12)3)16(13,4)5/h6,8,13-14,17H,1-3,7,9H2,4-5H3/b12-8-,17-15-.
What are the key properties of (1Z)-1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)-3-methylidenepent-4-en-2-imine?
(1Z)-1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)-3-methylidenepent-4-en-2-imine has a molecular weight of 227.35 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)-3-methylidenepent-4-en-2-imine is sourced from PubChem (CID 166959090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).