[(5E,6Z,10E,12Z)-5-ethylidene-4,4-dimethyl-2-(methylamino)-8-methylidene-9-oxo-10-[(Z)-prop-1-enyl]tetradeca-6,10,12-trien-2-yl] hypobromite

C23H34BrNO2 — CID 174322728

IUPAC[(5E,6Z,10E,12Z)-5-ethylidene-4,4-dimethyl-2-(methylamino)-8-methylidene-9-oxo-10-[(Z)-prop-1-enyl]tetradeca-6,10,12-trien-2-yl] hypobromite
SMILESC=C(/C=C\C(=C/C)C(C)(C)CC(C)(NC)OBr)C(=O)C(/C=C\C)=C/C=C\C
InChIInChI=1S/C23H34BrNO2/c1-9-12-14-19(13-10-2)21(26)18(4)15-16-20(11-3)22(5,6)17-23(7,25-8)27-24/h9-16,25H,4,17H2,1-3,5-8H3/b12-9-,13-10-,16-15-,19-14+,20-11+
InChIKeyTVRFCMZOBGVLRY-ZTGYXFRPSA-N
MW436.43 g/mol
LogP6.37
Rot. Bonds11

About [(5E,6Z,10E,12Z)-5-ethylidene-4,4-dimethyl-2-(methylamino)-8-methylidene-9-oxo-10-[(Z)-prop-1-enyl]tetradeca-6,10,12-trien-2-yl] hypobromite

[(5E,6Z,10E,12Z)-5-ethylidene-4,4-dimethyl-2-(methylamino)-8-methylidene-9-oxo-10-[(Z)-prop-1-enyl]tetradeca-6,10,12-trien-2-yl] hypobromite (PubChem CID 174322728) has the molecular formula C23H34BrNO2 and a molecular weight of 436.43 g/mol. Its IUPAC name is [(5E,6Z,10E,12Z)-5-ethylidene-4,4-dimethyl-2-(methylamino)-8-methylidene-9-oxo-10-[(Z)-prop-1-enyl]tetradeca-6,10,12-trien-2-yl] hypobromite.

Molecular Properties

Compound Name[(5E,6Z,10E,12Z)-5-ethylidene-4,4-dimethyl-2-(methylamino)-8-methylidene-9-oxo-10-[(Z)-prop-1-enyl]tetradeca-6,10,12-trien-2-yl] hypobromite
PubChem CID174322728
Molecular FormulaC23H34BrNO2
Molecular Weight436.43 g/mol
Exact Mass435.18
IUPAC Name[(5E,6Z,10E,12Z)-5-ethylidene-4,4-dimethyl-2-(methylamino)-8-methylidene-9-oxo-10-[(Z)-prop-1-enyl]tetradeca-6,10,12-trien-2-yl] hypobromite
SMILESC=C(/C=C\C(=C/C)C(C)(C)CC(C)(NC)OBr)C(=O)C(/C=C\C)=C/C=C\C
InChIInChI=1S/C23H34BrNO2/c1-9-12-14-19(13-10-2)21(26)18(4)15-16-20(11-3)22(5,6)17-23(7,25-8)27-24/h9-16,25H,4,17H2,1-3,5-8H3/b12-9-,13-10-,16-15-,19-14+,20-11+
InChIKeyTVRFCMZOBGVLRY-ZTGYXFRPSA-N
XLogP6.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5E,6Z,10E,12Z)-5-ethylidene-4,4-dimethyl-2-(methylamino)-8-methylidene-9-oxo-10-[(Z)-prop-1-enyl]tetradeca-6,10,12-trien-2-yl] hypobromite?
The IUPAC name of [(5E,6Z,10E,12Z)-5-ethylidene-4,4-dimethyl-2-(methylamino)-8-methylidene-9-oxo-10-[(Z)-prop-1-enyl]tetradeca-6,10,12-trien-2-yl] hypobromite (CID 174322728) is [(5E,6Z,10E,12Z)-5-ethylidene-4,4-dimethyl-2-(methylamino)-8-methylidene-9-oxo-10-[(Z)-prop-1-enyl]tetradeca-6,10,12-trien-2-yl] hypobromite.
What is the SMILES notation for [(5E,6Z,10E,12Z)-5-ethylidene-4,4-dimethyl-2-(methylamino)-8-methylidene-9-oxo-10-[(Z)-prop-1-enyl]tetradeca-6,10,12-trien-2-yl] hypobromite?
The canonical SMILES for [(5E,6Z,10E,12Z)-5-ethylidene-4,4-dimethyl-2-(methylamino)-8-methylidene-9-oxo-10-[(Z)-prop-1-enyl]tetradeca-6,10,12-trien-2-yl] hypobromite is C=C(/C=C\C(=C/C)C(C)(C)CC(C)(NC)OBr)C(=O)C(/C=C\C)=C/C=C\C.
What is the InChIKey of [(5E,6Z,10E,12Z)-5-ethylidene-4,4-dimethyl-2-(methylamino)-8-methylidene-9-oxo-10-[(Z)-prop-1-enyl]tetradeca-6,10,12-trien-2-yl] hypobromite?
The InChIKey is TVRFCMZOBGVLRY-ZTGYXFRPSA-N. The full InChI is InChI=1S/C23H34BrNO2/c1-9-12-14-19(13-10-2)21(26)18(4)15-16-20(11-3)22(5,6)17-23(7,25-8)27-24/h9-16,25H,4,17H2,1-3,5-8H3/b12-9-,13-10-,16-15-,19-14+,20-11+.
What are the key properties of [(5E,6Z,10E,12Z)-5-ethylidene-4,4-dimethyl-2-(methylamino)-8-methylidene-9-oxo-10-[(Z)-prop-1-enyl]tetradeca-6,10,12-trien-2-yl] hypobromite?
[(5E,6Z,10E,12Z)-5-ethylidene-4,4-dimethyl-2-(methylamino)-8-methylidene-9-oxo-10-[(Z)-prop-1-enyl]tetradeca-6,10,12-trien-2-yl] hypobromite has a molecular weight of 436.43 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,6Z,10E,12Z)-5-ethylidene-4,4-dimethyl-2-(methylamino)-8-methylidene-9-oxo-10-[(Z)-prop-1-enyl]tetradeca-6,10,12-trien-2-yl] hypobromite is sourced from PubChem (CID 174322728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).