2-[[(2E,4Z)-6-bromohexa-2,4-dien-3-yl]iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C15H20BrNO2 — CID 137203918

IUPAC2-[[(2E,4Z)-6-bromohexa-2,4-dien-3-yl]iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESC/C=C(\C=C/CBr)/N=C/C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C15H20BrNO2/c1-4-11(6-5-7-16)17-10-12-13(18)8-15(2,3)9-14(12)19/h4-6,10,18H,7-9H2,1-3H3/b6-5-,11-4+,17-10+
InChIKeyHSNGLUHEZHIFHA-PVQSWZCHSA-N
MW326.23 g/mol
LogP4.11
Rot. Bonds4

About 2-[[(2E,4Z)-6-bromohexa-2,4-dien-3-yl]iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[[(2E,4Z)-6-bromohexa-2,4-dien-3-yl]iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 137203918) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 2-[[(2E,4Z)-6-bromohexa-2,4-dien-3-yl]iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[[(2E,4Z)-6-bromohexa-2,4-dien-3-yl]iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID137203918
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name2-[[(2E,4Z)-6-bromohexa-2,4-dien-3-yl]iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESC/C=C(\C=C/CBr)/N=C/C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C15H20BrNO2/c1-4-11(6-5-7-16)17-10-12-13(18)8-15(2,3)9-14(12)19/h4-6,10,18H,7-9H2,1-3H3/b6-5-,11-4+,17-10+
InChIKeyHSNGLUHEZHIFHA-PVQSWZCHSA-N
XLogP4.11
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-(ethoxyiminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135410672
2-(cyclopentyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135530987
(2S)-3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]propanoic acid
CID 136707678
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 3970046
(2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylpentanoic acid
CID 136765091
3-hydroxy-2-[[3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 170908195
(2R)-5-amino-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-5-oxopentanoic acid
CID 136897369
3-hydroxy-5,5-dimethyl-2-(piperidin-1-ium-4-ylmethyliminomethyl)cyclohex-2-en-1-one
CID 135475030
3-hydroxy-2-[[4-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135492765
2-bromo-N-[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide
CID 135447563
4-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]benzoic acid
CID 135441968
3-hydroxy-2-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135873468

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4Z)-6-bromohexa-2,4-dien-3-yl]iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[[(2E,4Z)-6-bromohexa-2,4-dien-3-yl]iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 137203918) is 2-[[(2E,4Z)-6-bromohexa-2,4-dien-3-yl]iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[[(2E,4Z)-6-bromohexa-2,4-dien-3-yl]iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[[(2E,4Z)-6-bromohexa-2,4-dien-3-yl]iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is C/C=C(\C=C/CBr)/N=C/C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[[(2E,4Z)-6-bromohexa-2,4-dien-3-yl]iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is HSNGLUHEZHIFHA-PVQSWZCHSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-4-11(6-5-7-16)17-10-12-13(18)8-15(2,3)9-14(12)19/h4-6,10,18H,7-9H2,1-3H3/b6-5-,11-4+,17-10+.
What are the key properties of 2-[[(2E,4Z)-6-bromohexa-2,4-dien-3-yl]iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[[(2E,4Z)-6-bromohexa-2,4-dien-3-yl]iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 326.23 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4Z)-6-bromohexa-2,4-dien-3-yl]iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 137203918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).