(E)-3-hydroxy-1-[(1R,2R)-2-methoxycyclohexyl]oxy-1-oxobut-2-ene-2-diazonium

C11H17N2O4+ — CID 54680398

IUPAC(E)-3-hydroxy-1-[(1R,2R)-2-methoxycyclohexyl]oxy-1-oxobut-2-ene-2-diazonium
SMILESCO[C@@H]1CCCC[C@H]1OC(=O)/C([N+]#N)=C(/C)O
InChIInChI=1S/C11H16N2O4/c1-7(14)10(13-12)11(15)17-9-6-4-3-5-8(9)16-2/h8-9H,3-6H2,1-2H3/p+1/t8-,9-/m1/s1
InChIKeyXVJOYMMXURUDJA-RKDXNWHRSA-O
MW241.27 g/mol
LogP2.13
Rot. Bonds3

About (E)-3-hydroxy-1-[(1R,2R)-2-methoxycyclohexyl]oxy-1-oxobut-2-ene-2-diazonium

(E)-3-hydroxy-1-[(1R,2R)-2-methoxycyclohexyl]oxy-1-oxobut-2-ene-2-diazonium (PubChem CID 54680398) has the molecular formula C11H17N2O4+ and a molecular weight of 241.27 g/mol. Its IUPAC name is (E)-3-hydroxy-1-[(1R,2R)-2-methoxycyclohexyl]oxy-1-oxobut-2-ene-2-diazonium.

Molecular Properties

Compound Name(E)-3-hydroxy-1-[(1R,2R)-2-methoxycyclohexyl]oxy-1-oxobut-2-ene-2-diazonium
PubChem CID54680398
Molecular FormulaC11H17N2O4+
Molecular Weight241.27 g/mol
Exact Mass241.12
IUPAC Name(E)-3-hydroxy-1-[(1R,2R)-2-methoxycyclohexyl]oxy-1-oxobut-2-ene-2-diazonium
SMILESCO[C@@H]1CCCC[C@H]1OC(=O)/C([N+]#N)=C(/C)O
InChIInChI=1S/C11H16N2O4/c1-7(14)10(13-12)11(15)17-9-6-4-3-5-8(9)16-2/h8-9H,3-6H2,1-2H3/p+1/t8-,9-/m1/s1
InChIKeyXVJOYMMXURUDJA-RKDXNWHRSA-O
XLogP2.13
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-methoxycyclohexyl] acetate
CID 54050527
(2-methoxycyclobutyl) acetate
CID 68941344
[(1S,2R)-2-carboxyoxycyclohexyl] hydrogen carbonate
CID 57178626
(2-methoxycyclohexyl) 3,5-dimethoxybenzoate
CID 87001615
cis-(1R,2S)-1,2-dimethoxycyclopentane
CID 21122335
[(1S,2S)-2-methoxycyclohexyl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 96999545
(2-methoxycyclohexyl) hexanoate
CID 78887524
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-methylprop-2-enoate
CID 18400373
(2-methoxycyclohexyl) 6-oxoheptyl carbonate
CID 121288250
[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate
CID 66824801
[(1R,2R)-2-methylcyclohexyl] acetate
CID 12705473
trans-(1R,2R)-1-methoxy-2-methylcyclohexane
CID 12546407

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-1-[(1R,2R)-2-methoxycyclohexyl]oxy-1-oxobut-2-ene-2-diazonium?
The IUPAC name of (E)-3-hydroxy-1-[(1R,2R)-2-methoxycyclohexyl]oxy-1-oxobut-2-ene-2-diazonium (CID 54680398) is (E)-3-hydroxy-1-[(1R,2R)-2-methoxycyclohexyl]oxy-1-oxobut-2-ene-2-diazonium.
What is the SMILES notation for (E)-3-hydroxy-1-[(1R,2R)-2-methoxycyclohexyl]oxy-1-oxobut-2-ene-2-diazonium?
The canonical SMILES for (E)-3-hydroxy-1-[(1R,2R)-2-methoxycyclohexyl]oxy-1-oxobut-2-ene-2-diazonium is CO[C@@H]1CCCC[C@H]1OC(=O)/C([N+]#N)=C(/C)O.
What is the InChIKey of (E)-3-hydroxy-1-[(1R,2R)-2-methoxycyclohexyl]oxy-1-oxobut-2-ene-2-diazonium?
The InChIKey is XVJOYMMXURUDJA-RKDXNWHRSA-O. The full InChI is InChI=1S/C11H16N2O4/c1-7(14)10(13-12)11(15)17-9-6-4-3-5-8(9)16-2/h8-9H,3-6H2,1-2H3/p+1/t8-,9-/m1/s1.
What are the key properties of (E)-3-hydroxy-1-[(1R,2R)-2-methoxycyclohexyl]oxy-1-oxobut-2-ene-2-diazonium?
(E)-3-hydroxy-1-[(1R,2R)-2-methoxycyclohexyl]oxy-1-oxobut-2-ene-2-diazonium has a molecular weight of 241.27 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-1-[(1R,2R)-2-methoxycyclohexyl]oxy-1-oxobut-2-ene-2-diazonium is sourced from PubChem (CID 54680398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).