(2Z,5Z)-4,7,7-trimethyl-2-propan-2-yl-4H-azocine

C13H21N — CID 157041994

IUPAC(2Z,5Z)-4,7,7-trimethyl-2-propan-2-yl-4H-azocine
SMILESCC1/C=C\C(C)(C)/C=N\C(C(C)C)=C/1
InChIInChI=1S/C13H21N/c1-10(2)12-8-11(3)6-7-13(4,5)9-14-12/h6-11H,1-5H3/b7-6-,12-8-,14-9-
InChIKeyJNJALQNXIYQUKQ-ROWYJKQRSA-N
MW191.32 g/mol
LogP3.83
Rot. Bonds1

About (2Z,5Z)-4,7,7-trimethyl-2-propan-2-yl-4H-azocine

(2Z,5Z)-4,7,7-trimethyl-2-propan-2-yl-4H-azocine (PubChem CID 157041994) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is (2Z,5Z)-4,7,7-trimethyl-2-propan-2-yl-4H-azocine.

Molecular Properties

Compound Name(2Z,5Z)-4,7,7-trimethyl-2-propan-2-yl-4H-azocine
PubChem CID157041994
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name(2Z,5Z)-4,7,7-trimethyl-2-propan-2-yl-4H-azocine
SMILESCC1/C=C\C(C)(C)/C=N\C(C(C)C)=C/1
InChIInChI=1S/C13H21N/c1-10(2)12-8-11(3)6-7-13(4,5)9-14-12/h6-11H,1-5H3/b7-6-,12-8-,14-9-
InChIKeyJNJALQNXIYQUKQ-ROWYJKQRSA-N
XLogP3.83
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-4,7,7-trimethyl-2-propan-2-yl-4H-azocine?
The IUPAC name of (2Z,5Z)-4,7,7-trimethyl-2-propan-2-yl-4H-azocine (CID 157041994) is (2Z,5Z)-4,7,7-trimethyl-2-propan-2-yl-4H-azocine.
What is the SMILES notation for (2Z,5Z)-4,7,7-trimethyl-2-propan-2-yl-4H-azocine?
The canonical SMILES for (2Z,5Z)-4,7,7-trimethyl-2-propan-2-yl-4H-azocine is CC1/C=C\C(C)(C)/C=N\C(C(C)C)=C/1.
What is the InChIKey of (2Z,5Z)-4,7,7-trimethyl-2-propan-2-yl-4H-azocine?
The InChIKey is JNJALQNXIYQUKQ-ROWYJKQRSA-N. The full InChI is InChI=1S/C13H21N/c1-10(2)12-8-11(3)6-7-13(4,5)9-14-12/h6-11H,1-5H3/b7-6-,12-8-,14-9-.
What are the key properties of (2Z,5Z)-4,7,7-trimethyl-2-propan-2-yl-4H-azocine?
(2Z,5Z)-4,7,7-trimethyl-2-propan-2-yl-4H-azocine has a molecular weight of 191.32 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z)-4,7,7-trimethyl-2-propan-2-yl-4H-azocine is sourced from PubChem (CID 157041994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).