(3R,7S,9Z)-11-ethyl-3,7-dimethyl-1-azacyclotetradec-9-en-2-one

C17H31NO — CID 177443544

IUPAC(3R,7S,9Z)-11-ethyl-3,7-dimethyl-1-azacyclotetradec-9-en-2-one
SMILESCCC1/C=C\C[C@@H](C)CCC[C@@H](C)C(=O)NCCC1
InChIInChI=1S/C17H31NO/c1-4-16-11-6-9-14(2)8-5-10-15(3)17(19)18-13-7-12-16/h6,11,14-16H,4-5,7-10,12-13H2,1-3H3,(H,18,19)/b11-6-/t14-,15+,16?/m0/s1
InChIKeyFQAKYUHUJNNQPC-FTNCPZRMSA-N
MW265.44 g/mol
LogP4.31
Rot. Bonds1

About (3R,7S,9Z)-11-ethyl-3,7-dimethyl-1-azacyclotetradec-9-en-2-one

(3R,7S,9Z)-11-ethyl-3,7-dimethyl-1-azacyclotetradec-9-en-2-one (PubChem CID 177443544) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is (3R,7S,9Z)-11-ethyl-3,7-dimethyl-1-azacyclotetradec-9-en-2-one.

Molecular Properties

Compound Name(3R,7S,9Z)-11-ethyl-3,7-dimethyl-1-azacyclotetradec-9-en-2-one
PubChem CID177443544
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name(3R,7S,9Z)-11-ethyl-3,7-dimethyl-1-azacyclotetradec-9-en-2-one
SMILESCCC1/C=C\C[C@@H](C)CCC[C@@H](C)C(=O)NCCC1
InChIInChI=1S/C17H31NO/c1-4-16-11-6-9-14(2)8-5-10-15(3)17(19)18-13-7-12-16/h6,11,14-16H,4-5,7-10,12-13H2,1-3H3,(H,18,19)/b11-6-/t14-,15+,16?/m0/s1
InChIKeyFQAKYUHUJNNQPC-FTNCPZRMSA-N
XLogP4.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 54.31
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,7S,9Z)-11-ethyl-3,7-dimethyl-1-azacyclotetradec-9-en-2-one?
The IUPAC name of (3R,7S,9Z)-11-ethyl-3,7-dimethyl-1-azacyclotetradec-9-en-2-one (CID 177443544) is (3R,7S,9Z)-11-ethyl-3,7-dimethyl-1-azacyclotetradec-9-en-2-one.
What is the SMILES notation for (3R,7S,9Z)-11-ethyl-3,7-dimethyl-1-azacyclotetradec-9-en-2-one?
The canonical SMILES for (3R,7S,9Z)-11-ethyl-3,7-dimethyl-1-azacyclotetradec-9-en-2-one is CCC1/C=C\C[C@@H](C)CCC[C@@H](C)C(=O)NCCC1.
What is the InChIKey of (3R,7S,9Z)-11-ethyl-3,7-dimethyl-1-azacyclotetradec-9-en-2-one?
The InChIKey is FQAKYUHUJNNQPC-FTNCPZRMSA-N. The full InChI is InChI=1S/C17H31NO/c1-4-16-11-6-9-14(2)8-5-10-15(3)17(19)18-13-7-12-16/h6,11,14-16H,4-5,7-10,12-13H2,1-3H3,(H,18,19)/b11-6-/t14-,15+,16?/m0/s1.
What are the key properties of (3R,7S,9Z)-11-ethyl-3,7-dimethyl-1-azacyclotetradec-9-en-2-one?
(3R,7S,9Z)-11-ethyl-3,7-dimethyl-1-azacyclotetradec-9-en-2-one has a molecular weight of 265.44 g/mol, XLogP of 4.31, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,9Z)-11-ethyl-3,7-dimethyl-1-azacyclotetradec-9-en-2-one is sourced from PubChem (CID 177443544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).