(7E,9R,11S,12Z)-1-ethyl-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one

C18H31NO2 — CID 144515515

IUPAC(7E,9R,11S,12Z)-1-ethyl-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one
SMILESCCN1C/C(C)=C\[C@@H](C)C[C@@H](OC)/C=C/CCCCC1=O
InChIInChI=1S/C18H31NO2/c1-5-19-14-16(3)12-15(2)13-17(21-4)10-8-6-7-9-11-18(19)20/h8,10,12,15,17H,5-7,9,11,13-14H2,1-4H3/b10-8+,16-12-/t15-,17+/m1/s1
InChIKeyTZOGGCGXNWKBHV-YRKNDZJYSA-N
MW293.45 g/mol
LogP3.95
Rot. Bonds2

About (7E,9R,11S,12Z)-1-ethyl-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one

(7E,9R,11S,12Z)-1-ethyl-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one (PubChem CID 144515515) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is (7E,9R,11S,12Z)-1-ethyl-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one.

Molecular Properties

Compound Name(7E,9R,11S,12Z)-1-ethyl-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one
PubChem CID144515515
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name(7E,9R,11S,12Z)-1-ethyl-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one
SMILESCCN1C/C(C)=C\[C@@H](C)C[C@@H](OC)/C=C/CCCCC1=O
InChIInChI=1S/C18H31NO2/c1-5-19-14-16(3)12-15(2)13-17(21-4)10-8-6-7-9-11-18(19)20/h8,10,12,15,17H,5-7,9,11,13-14H2,1-4H3/b10-8+,16-12-/t15-,17+/m1/s1
InChIKeyTZOGGCGXNWKBHV-YRKNDZJYSA-N
XLogP3.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (7E,9R,11S,12Z)-1-ethyl-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one with MolForge

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Related Compounds

(7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one
CID 58811364
(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-1,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one
CID 71236087
(7E,9S,10S,11R,12Z)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-1,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one
CID 71236131
(7E,9S,10S,11R,12Z)-10-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one
CID 71236132
10-Hydroxy-9-methoxy-1,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one
CID 78044107
[4-[Bis(prop-2-enyl)carbamoyl]cyclohex-2-en-1-yl] propanoate
CID 89233422
(7E,12Z)-9-methoxy-13-methyl-1-azacyclotetradeca-7,12-dien-2-one
CID 142948489
(7E,11S,12Z)-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one
CID 142948494
(7E,9R,12Z)-9-methoxy-13-methyl-1-azacyclotetradeca-7,12-dien-2-one
CID 143159507
(7E,12Z)-9-methoxy-1,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one
CID 144515547
1-[(3Z,8E)-7-methoxy-3-methyl-1-azacyclotetradeca-3,8-dien-1-yl]ethanone
CID 144515558

Frequently Asked Questions

What is the IUPAC name of (7E,9R,11S,12Z)-1-ethyl-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one?
The IUPAC name of (7E,9R,11S,12Z)-1-ethyl-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one (CID 144515515) is (7E,9R,11S,12Z)-1-ethyl-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one.
What is the SMILES notation for (7E,9R,11S,12Z)-1-ethyl-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one?
The canonical SMILES for (7E,9R,11S,12Z)-1-ethyl-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one is CCN1C/C(C)=C\[C@@H](C)C[C@@H](OC)/C=C/CCCCC1=O.
What is the InChIKey of (7E,9R,11S,12Z)-1-ethyl-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one?
The InChIKey is TZOGGCGXNWKBHV-YRKNDZJYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-5-19-14-16(3)12-15(2)13-17(21-4)10-8-6-7-9-11-18(19)20/h8,10,12,15,17H,5-7,9,11,13-14H2,1-4H3/b10-8+,16-12-/t15-,17+/m1/s1.
What are the key properties of (7E,9R,11S,12Z)-1-ethyl-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one?
(7E,9R,11S,12Z)-1-ethyl-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one has a molecular weight of 293.45 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,9R,11S,12Z)-1-ethyl-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one is sourced from PubChem (CID 144515515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).