(3R,7Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-7-en-2-one

C18H33NO — CID 163319717

IUPAC(3R,7Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-7-en-2-one
SMILESCC[C@H]1CC/C=C(/C)CCC[C@@H](CC)C(=O)NCCC1
InChIInChI=1S/C18H33NO/c1-4-16-11-6-9-15(3)10-7-13-17(5-2)18(20)19-14-8-12-16/h9,16-17H,4-8,10-14H2,1-3H3,(H,19,20)/b15-9-/t16-,17+/m0/s1
InChIKeyMADLWGBUSDXTQU-DKJKAOOUSA-N
MW279.47 g/mol
LogP4.85
Rot. Bonds2

About (3R,7Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-7-en-2-one

(3R,7Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-7-en-2-one (PubChem CID 163319717) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is (3R,7Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-7-en-2-one.

Molecular Properties

Compound Name(3R,7Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-7-en-2-one
PubChem CID163319717
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name(3R,7Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-7-en-2-one
SMILESCC[C@H]1CC/C=C(/C)CCC[C@@H](CC)C(=O)NCCC1
InChIInChI=1S/C18H33NO/c1-4-16-11-6-9-15(3)10-7-13-17(5-2)18(20)19-14-8-12-16/h9,16-17H,4-8,10-14H2,1-3H3,(H,19,20)/b15-9-/t16-,17+/m0/s1
InChIKeyMADLWGBUSDXTQU-DKJKAOOUSA-N
XLogP4.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,7Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-7-en-2-one?
The IUPAC name of (3R,7Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-7-en-2-one (CID 163319717) is (3R,7Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-7-en-2-one.
What is the SMILES notation for (3R,7Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-7-en-2-one?
The canonical SMILES for (3R,7Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-7-en-2-one is CC[C@H]1CC/C=C(/C)CCC[C@@H](CC)C(=O)NCCC1.
What is the InChIKey of (3R,7Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-7-en-2-one?
The InChIKey is MADLWGBUSDXTQU-DKJKAOOUSA-N. The full InChI is InChI=1S/C18H33NO/c1-4-16-11-6-9-15(3)10-7-13-17(5-2)18(20)19-14-8-12-16/h9,16-17H,4-8,10-14H2,1-3H3,(H,19,20)/b15-9-/t16-,17+/m0/s1.
What are the key properties of (3R,7Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-7-en-2-one?
(3R,7Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-7-en-2-one has a molecular weight of 279.47 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-7-en-2-one is sourced from PubChem (CID 163319717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).