(E,E)-N-propoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine

C16H27NO — CID 44628021

IUPAC(E,E)-N-propoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
SMILESCCCO/N=C(C)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C16H27NO/c1-6-12-18-17-14(3)9-10-15-13(2)8-7-11-16(15,4)5/h8-10,15H,6-7,11-12H2,1-5H3/b10-9+,17-14+
InChIKeySEOGVJVYNBGYPK-XYJQQDCNSA-N
MW249.40 g/mol
LogP4.73
Rot. Bonds5

About (E,E)-N-propoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine

(E,E)-N-propoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine (PubChem CID 44628021) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is (E,E)-N-propoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine.

Molecular Properties

Compound Name(E,E)-N-propoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
PubChem CID44628021
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name(E,E)-N-propoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
SMILESCCCO/N=C(C)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C16H27NO/c1-6-12-18-17-14(3)9-10-15-13(2)8-7-11-16(15,4)5/h8-10,15H,6-7,11-12H2,1-5H3/b10-9+,17-14+
InChIKeySEOGVJVYNBGYPK-XYJQQDCNSA-N
XLogP4.73
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.73
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,E)-N-propoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
The IUPAC name of (E,E)-N-propoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine (CID 44628021) is (E,E)-N-propoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine.
What is the SMILES notation for (E,E)-N-propoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
The canonical SMILES for (E,E)-N-propoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine is CCCO/N=C(C)/C=C/C1C(C)=CCCC1(C)C.
What is the InChIKey of (E,E)-N-propoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
The InChIKey is SEOGVJVYNBGYPK-XYJQQDCNSA-N. The full InChI is InChI=1S/C16H27NO/c1-6-12-18-17-14(3)9-10-15-13(2)8-7-11-16(15,4)5/h8-10,15H,6-7,11-12H2,1-5H3/b10-9+,17-14+.
What are the key properties of (E,E)-N-propoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
(E,E)-N-propoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine has a molecular weight of 249.40 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-N-propoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine is sourced from PubChem (CID 44628021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).