(11E)-11-[(11Z)-2-oxo-1-oxacyclotetradec-11-en-4-yl]-1-azacyclotetradec-11-en-2-one

C26H43NO3 — CID 129120416

IUPAC(11E)-11-[(11Z)-2-oxo-1-oxacyclotetradec-11-en-4-yl]-1-azacyclotetradec-11-en-2-one
SMILESO=C1CCCCCCCC/C(C2CCCCCC/C=C\CCOC(=O)C2)=C\CCN1
InChIInChI=1S/C26H43NO3/c28-25-19-13-9-5-4-7-11-16-23(18-15-20-27-25)24-17-12-8-3-1-2-6-10-14-21-30-26(29)22-24/h6,10,18,24H,1-5,7-9,11-17,19-22H2,(H,27,28)/b10-6-,23-18+
InChIKeyVSQBLPZNFPZHRR-QITMNJLISA-N
MW417.63 g/mol
LogP6.40
Rot. Bonds1

About (11E)-11-[(11Z)-2-oxo-1-oxacyclotetradec-11-en-4-yl]-1-azacyclotetradec-11-en-2-one

(11E)-11-[(11Z)-2-oxo-1-oxacyclotetradec-11-en-4-yl]-1-azacyclotetradec-11-en-2-one (PubChem CID 129120416) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is (11E)-11-[(11Z)-2-oxo-1-oxacyclotetradec-11-en-4-yl]-1-azacyclotetradec-11-en-2-one.

Molecular Properties

Compound Name(11E)-11-[(11Z)-2-oxo-1-oxacyclotetradec-11-en-4-yl]-1-azacyclotetradec-11-en-2-one
PubChem CID129120416
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC Name(11E)-11-[(11Z)-2-oxo-1-oxacyclotetradec-11-en-4-yl]-1-azacyclotetradec-11-en-2-one
SMILESO=C1CCCCCCCC/C(C2CCCCCC/C=C\CCOC(=O)C2)=C\CCN1
InChIInChI=1S/C26H43NO3/c28-25-19-13-9-5-4-7-11-16-23(18-15-20-27-25)24-17-12-8-3-1-2-6-10-14-21-30-26(29)22-24/h6,10,18,24H,1-5,7-9,11-17,19-22H2,(H,27,28)/b10-6-,23-18+
InChIKeyVSQBLPZNFPZHRR-QITMNJLISA-N
XLogP6.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.63
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (11E)-11-[(11Z)-2-oxo-1-oxacyclotetradec-11-en-4-yl]-1-azacyclotetradec-11-en-2-one?
The IUPAC name of (11E)-11-[(11Z)-2-oxo-1-oxacyclotetradec-11-en-4-yl]-1-azacyclotetradec-11-en-2-one (CID 129120416) is (11E)-11-[(11Z)-2-oxo-1-oxacyclotetradec-11-en-4-yl]-1-azacyclotetradec-11-en-2-one.
What is the SMILES notation for (11E)-11-[(11Z)-2-oxo-1-oxacyclotetradec-11-en-4-yl]-1-azacyclotetradec-11-en-2-one?
The canonical SMILES for (11E)-11-[(11Z)-2-oxo-1-oxacyclotetradec-11-en-4-yl]-1-azacyclotetradec-11-en-2-one is O=C1CCCCCCCC/C(C2CCCCCC/C=C\CCOC(=O)C2)=C\CCN1.
What is the InChIKey of (11E)-11-[(11Z)-2-oxo-1-oxacyclotetradec-11-en-4-yl]-1-azacyclotetradec-11-en-2-one?
The InChIKey is VSQBLPZNFPZHRR-QITMNJLISA-N. The full InChI is InChI=1S/C26H43NO3/c28-25-19-13-9-5-4-7-11-16-23(18-15-20-27-25)24-17-12-8-3-1-2-6-10-14-21-30-26(29)22-24/h6,10,18,24H,1-5,7-9,11-17,19-22H2,(H,27,28)/b10-6-,23-18+.
What are the key properties of (11E)-11-[(11Z)-2-oxo-1-oxacyclotetradec-11-en-4-yl]-1-azacyclotetradec-11-en-2-one?
(11E)-11-[(11Z)-2-oxo-1-oxacyclotetradec-11-en-4-yl]-1-azacyclotetradec-11-en-2-one has a molecular weight of 417.63 g/mol, XLogP of 6.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-[(11Z)-2-oxo-1-oxacyclotetradec-11-en-4-yl]-1-azacyclotetradec-11-en-2-one is sourced from PubChem (CID 129120416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).