(E,E)-N-prop-2-ynoxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine

C16H23NO — CID 10681820

IUPAC(E,E)-N-prop-2-ynoxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine
SMILESC#CCO/N=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C16H23NO/c1-6-12-18-17-14(3)9-10-15-13(2)8-7-11-16(15,4)5/h1,9-10H,7-8,11-12H2,2-5H3/b10-9+,17-14+
InChIKeyXAACQLXKLRXJIR-XYJQQDCNSA-N
MW245.37 g/mol
LogP4.09
Rot. Bonds4

About (E,E)-N-prop-2-ynoxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine

(E,E)-N-prop-2-ynoxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine (PubChem CID 10681820) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (E,E)-N-prop-2-ynoxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine.

Molecular Properties

Compound Name(E,E)-N-prop-2-ynoxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine
PubChem CID10681820
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(E,E)-N-prop-2-ynoxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine
SMILESC#CCO/N=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C16H23NO/c1-6-12-18-17-14(3)9-10-15-13(2)8-7-11-16(15,4)5/h1,9-10H,7-8,11-12H2,2-5H3/b10-9+,17-14+
InChIKeyXAACQLXKLRXJIR-XYJQQDCNSA-N
XLogP4.09
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E,E)-N-prop-2-ynoxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine with MolForge

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Launch Full Analysis

Related Compounds

2-[(E)-[(Z)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]amino]guanidine
CID 92533713
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
(Z,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-5-yn-3-ol
CID 98565733
(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol
CID 10609084
2-[(1E,3E)-5-methoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
CID 10331613
[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]thiourea
CID 3286029
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 5383969
2-[(1E,3E,5E,7E)-3,7-dimethyl-9-methylidenedodeca-1,3,5,7-tetraen-11-ynyl]-1,3,3-trimethylcyclohexene;ethane
CID 145154036
1,3,3-trimethyl-2-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 54612003
(Z)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol
CID 10632627

Frequently Asked Questions

What is the IUPAC name of (E,E)-N-prop-2-ynoxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine?
The IUPAC name of (E,E)-N-prop-2-ynoxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine (CID 10681820) is (E,E)-N-prop-2-ynoxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine.
What is the SMILES notation for (E,E)-N-prop-2-ynoxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine?
The canonical SMILES for (E,E)-N-prop-2-ynoxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine is C#CCO/N=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of (E,E)-N-prop-2-ynoxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine?
The InChIKey is XAACQLXKLRXJIR-XYJQQDCNSA-N. The full InChI is InChI=1S/C16H23NO/c1-6-12-18-17-14(3)9-10-15-13(2)8-7-11-16(15,4)5/h1,9-10H,7-8,11-12H2,2-5H3/b10-9+,17-14+.
What are the key properties of (E,E)-N-prop-2-ynoxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine?
(E,E)-N-prop-2-ynoxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine has a molecular weight of 245.37 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-N-prop-2-ynoxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine is sourced from PubChem (CID 10681820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).