(7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one

C17H29NO2 — CID 58811364

IUPAC(7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one
SMILESCO[C@H]1/C=C/CCCCC(=O)NC/C(C)=C\[C@@H](C)[C@@H]1C
InChIInChI=1S/C17H29NO2/c1-13-11-14(2)15(3)16(20-4)9-7-5-6-8-10-17(19)18-12-13/h7,9,11,14-16H,5-6,8,10,12H2,1-4H3,(H,18,19)/b9-7+,13-11-/t14-,15+,16+/m1/s1
InChIKeyGKHYERVIKACFRX-BXRWGAHISA-N
MW279.42 g/mol
LogP3.47
Rot. Bonds1

About (7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one

(7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one (PubChem CID 58811364) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is (7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one.

Molecular Properties

Compound Name(7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one
PubChem CID58811364
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name(7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one
SMILESCO[C@H]1/C=C/CCCCC(=O)NC/C(C)=C\[C@@H](C)[C@@H]1C
InChIInChI=1S/C17H29NO2/c1-13-11-14(2)15(3)16(20-4)9-7-5-6-8-10-17(19)18-12-13/h7,9,11,14-16H,5-6,8,10,12H2,1-4H3,(H,18,19)/b9-7+,13-11-/t14-,15+,16+/m1/s1
InChIKeyGKHYERVIKACFRX-BXRWGAHISA-N
XLogP3.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one?
The IUPAC name of (7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one (CID 58811364) is (7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one.
What is the SMILES notation for (7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one?
The canonical SMILES for (7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one is CO[C@H]1/C=C/CCCCC(=O)NC/C(C)=C\[C@@H](C)[C@@H]1C.
What is the InChIKey of (7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one?
The InChIKey is GKHYERVIKACFRX-BXRWGAHISA-N. The full InChI is InChI=1S/C17H29NO2/c1-13-11-14(2)15(3)16(20-4)9-7-5-6-8-10-17(19)18-12-13/h7,9,11,14-16H,5-6,8,10,12H2,1-4H3,(H,18,19)/b9-7+,13-11-/t14-,15+,16+/m1/s1.
What are the key properties of (7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one?
(7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one has a molecular weight of 279.42 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one is sourced from PubChem (CID 58811364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).