[2-[(Z)-but-1-enyl]-3,6-dimethylcyclohexen-1-yl]methanimine

C13H21N — CID 130306461

IUPAC[2-[(Z)-but-1-enyl]-3,6-dimethylcyclohexen-1-yl]methanimine
SMILES[H]/N=C/C1=C(/C=C\CC)C(C)CCC1C
InChIInChI=1S/C13H21N/c1-4-5-6-12-10(2)7-8-11(3)13(12)9-14/h5-6,9-11,14H,4,7-8H2,1-3H3/b6-5-,14-9+
InChIKeyHOCNOCTVVWPMED-HMLIUESASA-N
MW191.32 g/mol
LogP3.96
Rot. Bonds3

About [2-[(Z)-but-1-enyl]-3,6-dimethylcyclohexen-1-yl]methanimine

[2-[(Z)-but-1-enyl]-3,6-dimethylcyclohexen-1-yl]methanimine (PubChem CID 130306461) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is [2-[(Z)-but-1-enyl]-3,6-dimethylcyclohexen-1-yl]methanimine.

Molecular Properties

Compound Name[2-[(Z)-but-1-enyl]-3,6-dimethylcyclohexen-1-yl]methanimine
PubChem CID130306461
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name[2-[(Z)-but-1-enyl]-3,6-dimethylcyclohexen-1-yl]methanimine
SMILES[H]/N=C/C1=C(/C=C\CC)C(C)CCC1C
InChIInChI=1S/C13H21N/c1-4-5-6-12-10(2)7-8-11(3)13(12)9-14/h5-6,9-11,14H,4,7-8H2,1-3H3/b6-5-,14-9+
InChIKeyHOCNOCTVVWPMED-HMLIUESASA-N
XLogP3.96
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.96
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 [2-[(Z)-but-1-enyl]-3,6-dimethylcyclohexen-1-yl]methanimine?
The IUPAC name of [2-[(Z)-but-1-enyl]-3,6-dimethylcyclohexen-1-yl]methanimine (CID 130306461) is [2-[(Z)-but-1-enyl]-3,6-dimethylcyclohexen-1-yl]methanimine.
What is the SMILES notation for [2-[(Z)-but-1-enyl]-3,6-dimethylcyclohexen-1-yl]methanimine?
The canonical SMILES for [2-[(Z)-but-1-enyl]-3,6-dimethylcyclohexen-1-yl]methanimine is [H]/N=C/C1=C(/C=C\CC)C(C)CCC1C.
What is the InChIKey of [2-[(Z)-but-1-enyl]-3,6-dimethylcyclohexen-1-yl]methanimine?
The InChIKey is HOCNOCTVVWPMED-HMLIUESASA-N. The full InChI is InChI=1S/C13H21N/c1-4-5-6-12-10(2)7-8-11(3)13(12)9-14/h5-6,9-11,14H,4,7-8H2,1-3H3/b6-5-,14-9+.
What are the key properties of [2-[(Z)-but-1-enyl]-3,6-dimethylcyclohexen-1-yl]methanimine?
[2-[(Z)-but-1-enyl]-3,6-dimethylcyclohexen-1-yl]methanimine has a molecular weight of 191.32 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-but-1-enyl]-3,6-dimethylcyclohexen-1-yl]methanimine is sourced from PubChem (CID 130306461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).