(3E)-1-cyclohexyl-6-(cyclohexylamino)-3,5,5-trimethylhepta-3,6-dien-2-one

C22H37NO — CID 135138744

IUPAC(3E)-1-cyclohexyl-6-(cyclohexylamino)-3,5,5-trimethylhepta-3,6-dien-2-one
SMILESC=C(NC1CCCCC1)C(C)(C)/C=C(\C)C(=O)CC1CCCCC1
InChIInChI=1S/C22H37NO/c1-17(21(24)15-19-11-7-5-8-12-19)16-22(3,4)18(2)23-20-13-9-6-10-14-20/h16,19-20,23H,2,5-15H2,1,3-4H3/b17-16+
InChIKeyNKZQBUWUGDGUAB-WUKNDPDISA-N
MW331.54 g/mol
LogP5.93
Rot. Bonds7

About (3E)-1-cyclohexyl-6-(cyclohexylamino)-3,5,5-trimethylhepta-3,6-dien-2-one

(3E)-1-cyclohexyl-6-(cyclohexylamino)-3,5,5-trimethylhepta-3,6-dien-2-one (PubChem CID 135138744) has the molecular formula C22H37NO and a molecular weight of 331.54 g/mol. Its IUPAC name is (3E)-1-cyclohexyl-6-(cyclohexylamino)-3,5,5-trimethylhepta-3,6-dien-2-one.

Molecular Properties

Compound Name(3E)-1-cyclohexyl-6-(cyclohexylamino)-3,5,5-trimethylhepta-3,6-dien-2-one
PubChem CID135138744
Molecular FormulaC22H37NO
Molecular Weight331.54 g/mol
Exact Mass331.29
IUPAC Name(3E)-1-cyclohexyl-6-(cyclohexylamino)-3,5,5-trimethylhepta-3,6-dien-2-one
SMILESC=C(NC1CCCCC1)C(C)(C)/C=C(\C)C(=O)CC1CCCCC1
InChIInChI=1S/C22H37NO/c1-17(21(24)15-19-11-7-5-8-12-19)16-22(3,4)18(2)23-20-13-9-6-10-14-20/h16,19-20,23H,2,5-15H2,1,3-4H3/b17-16+
InChIKeyNKZQBUWUGDGUAB-WUKNDPDISA-N
XLogP5.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.54
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-cyclohexyl-6-(cyclohexylamino)-3,5,5-trimethylhepta-3,6-dien-2-one?
The IUPAC name of (3E)-1-cyclohexyl-6-(cyclohexylamino)-3,5,5-trimethylhepta-3,6-dien-2-one (CID 135138744) is (3E)-1-cyclohexyl-6-(cyclohexylamino)-3,5,5-trimethylhepta-3,6-dien-2-one.
What is the SMILES notation for (3E)-1-cyclohexyl-6-(cyclohexylamino)-3,5,5-trimethylhepta-3,6-dien-2-one?
The canonical SMILES for (3E)-1-cyclohexyl-6-(cyclohexylamino)-3,5,5-trimethylhepta-3,6-dien-2-one is C=C(NC1CCCCC1)C(C)(C)/C=C(\C)C(=O)CC1CCCCC1.
What is the InChIKey of (3E)-1-cyclohexyl-6-(cyclohexylamino)-3,5,5-trimethylhepta-3,6-dien-2-one?
The InChIKey is NKZQBUWUGDGUAB-WUKNDPDISA-N. The full InChI is InChI=1S/C22H37NO/c1-17(21(24)15-19-11-7-5-8-12-19)16-22(3,4)18(2)23-20-13-9-6-10-14-20/h16,19-20,23H,2,5-15H2,1,3-4H3/b17-16+.
What are the key properties of (3E)-1-cyclohexyl-6-(cyclohexylamino)-3,5,5-trimethylhepta-3,6-dien-2-one?
(3E)-1-cyclohexyl-6-(cyclohexylamino)-3,5,5-trimethylhepta-3,6-dien-2-one has a molecular weight of 331.54 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-cyclohexyl-6-(cyclohexylamino)-3,5,5-trimethylhepta-3,6-dien-2-one is sourced from PubChem (CID 135138744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).