(6Z,12Z)-7-ethenyl-8-oxo-6-[(Z)-prop-1-enyl]-1,4-dioxa-9-azacyclotetradeca-6,12-diene-10-carbaldehyde

C17H23NO4 — CID 145437511

IUPAC(6Z,12Z)-7-ethenyl-8-oxo-6-[(Z)-prop-1-enyl]-1,4-dioxa-9-azacyclotetradeca-6,12-diene-10-carbaldehyde
SMILESC=C/C1=C(\C=C/C)COCCOC/C=C\CC(C=O)NC1=O
InChIInChI=1S/C17H23NO4/c1-3-7-14-13-22-11-10-21-9-6-5-8-15(12-19)18-17(20)16(14)4-2/h3-7,12,15H,2,8-11,13H2,1H3,(H,18,20)/b6-5-,7-3-,16-14-
InChIKeyKECCGHLLDLUVAU-DXKWJNNBSA-N
MW305.37 g/mol
LogP1.72
Rot. Bonds3

About (6Z,12Z)-7-ethenyl-8-oxo-6-[(Z)-prop-1-enyl]-1,4-dioxa-9-azacyclotetradeca-6,12-diene-10-carbaldehyde

(6Z,12Z)-7-ethenyl-8-oxo-6-[(Z)-prop-1-enyl]-1,4-dioxa-9-azacyclotetradeca-6,12-diene-10-carbaldehyde (PubChem CID 145437511) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (6Z,12Z)-7-ethenyl-8-oxo-6-[(Z)-prop-1-enyl]-1,4-dioxa-9-azacyclotetradeca-6,12-diene-10-carbaldehyde.

Molecular Properties

Compound Name(6Z,12Z)-7-ethenyl-8-oxo-6-[(Z)-prop-1-enyl]-1,4-dioxa-9-azacyclotetradeca-6,12-diene-10-carbaldehyde
PubChem CID145437511
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(6Z,12Z)-7-ethenyl-8-oxo-6-[(Z)-prop-1-enyl]-1,4-dioxa-9-azacyclotetradeca-6,12-diene-10-carbaldehyde
SMILESC=C/C1=C(\C=C/C)COCCOC/C=C\CC(C=O)NC1=O
InChIInChI=1S/C17H23NO4/c1-3-7-14-13-22-11-10-21-9-6-5-8-15(12-19)18-17(20)16(14)4-2/h3-7,12,15H,2,8-11,13H2,1H3,(H,18,20)/b6-5-,7-3-,16-14-
InChIKeyKECCGHLLDLUVAU-DXKWJNNBSA-N
XLogP1.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6Z,12Z)-7-ethenyl-8-oxo-6-[(Z)-prop-1-enyl]-1,4-dioxa-9-azacyclotetradeca-6,12-diene-10-carbaldehyde?
The IUPAC name of (6Z,12Z)-7-ethenyl-8-oxo-6-[(Z)-prop-1-enyl]-1,4-dioxa-9-azacyclotetradeca-6,12-diene-10-carbaldehyde (CID 145437511) is (6Z,12Z)-7-ethenyl-8-oxo-6-[(Z)-prop-1-enyl]-1,4-dioxa-9-azacyclotetradeca-6,12-diene-10-carbaldehyde.
What is the SMILES notation for (6Z,12Z)-7-ethenyl-8-oxo-6-[(Z)-prop-1-enyl]-1,4-dioxa-9-azacyclotetradeca-6,12-diene-10-carbaldehyde?
The canonical SMILES for (6Z,12Z)-7-ethenyl-8-oxo-6-[(Z)-prop-1-enyl]-1,4-dioxa-9-azacyclotetradeca-6,12-diene-10-carbaldehyde is C=C/C1=C(\C=C/C)COCCOC/C=C\CC(C=O)NC1=O.
What is the InChIKey of (6Z,12Z)-7-ethenyl-8-oxo-6-[(Z)-prop-1-enyl]-1,4-dioxa-9-azacyclotetradeca-6,12-diene-10-carbaldehyde?
The InChIKey is KECCGHLLDLUVAU-DXKWJNNBSA-N. The full InChI is InChI=1S/C17H23NO4/c1-3-7-14-13-22-11-10-21-9-6-5-8-15(12-19)18-17(20)16(14)4-2/h3-7,12,15H,2,8-11,13H2,1H3,(H,18,20)/b6-5-,7-3-,16-14-.
What are the key properties of (6Z,12Z)-7-ethenyl-8-oxo-6-[(Z)-prop-1-enyl]-1,4-dioxa-9-azacyclotetradeca-6,12-diene-10-carbaldehyde?
(6Z,12Z)-7-ethenyl-8-oxo-6-[(Z)-prop-1-enyl]-1,4-dioxa-9-azacyclotetradeca-6,12-diene-10-carbaldehyde has a molecular weight of 305.37 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,12Z)-7-ethenyl-8-oxo-6-[(Z)-prop-1-enyl]-1,4-dioxa-9-azacyclotetradeca-6,12-diene-10-carbaldehyde is sourced from PubChem (CID 145437511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).