(Z)-4-hydroxy-5,5-dimethyl-3-nitrosohex-3-en-2-one

C8H13NO3 — CID 137262448

IUPAC(Z)-4-hydroxy-5,5-dimethyl-3-nitrosohex-3-en-2-one
SMILESCC(=O)/C(N=O)=C(/O)C(C)(C)C
InChIInChI=1S/C8H13NO3/c1-5(10)6(9-12)7(11)8(2,3)4/h11H,1-4H3/b7-6-
InChIKeyLHBCOUJOXVKWBA-SREVYHEPSA-N
MW171.20 g/mol
LogP2.16
Rot. Bonds2

About (Z)-4-hydroxy-5,5-dimethyl-3-nitrosohex-3-en-2-one

(Z)-4-hydroxy-5,5-dimethyl-3-nitrosohex-3-en-2-one (PubChem CID 137262448) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (Z)-4-hydroxy-5,5-dimethyl-3-nitrosohex-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-hydroxy-5,5-dimethyl-3-nitrosohex-3-en-2-one
PubChem CID137262448
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(Z)-4-hydroxy-5,5-dimethyl-3-nitrosohex-3-en-2-one
SMILESCC(=O)/C(N=O)=C(/O)C(C)(C)C
InChIInChI=1S/C8H13NO3/c1-5(10)6(9-12)7(11)8(2,3)4/h11H,1-4H3/b7-6-
InChIKeyLHBCOUJOXVKWBA-SREVYHEPSA-N
XLogP2.16
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-hydroxy-6-methyl-3-nitrosohept-3-en-2-one
CID 135823909
methyl 3-hydroxy-4-nitroso-5-oxohex-3-enoate
CID 147676941
2,2-dimethylpropanoic acid;rhenium;chloride
CID 25015528
acetic acid;N-methylidenehydroxylamine
CID 22247177
2,2-dimethylpropanoic acid
CID 87781698
3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid
CID 162191705
2,2-dimethylpropanoic acid;lanthanum
CID 160817860
tetrakis(2,2-dimethylpropanoic acid);molybdenum
CID 171378141
3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid;methane
CID 159044795
1-[2,2-dimethylpropanoyl(phenyl)arsanyl]-2,2-dimethylpropan-1-one
CID 12633123
(E)-4-hydroxy-4-(3-methyl-1,2-oxazol-5-yl)-3-nitrosobut-3-en-2-one
CID 135692675
acetic acid;ethene
CID 172797220

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-5,5-dimethyl-3-nitrosohex-3-en-2-one?
The IUPAC name of (Z)-4-hydroxy-5,5-dimethyl-3-nitrosohex-3-en-2-one (CID 137262448) is (Z)-4-hydroxy-5,5-dimethyl-3-nitrosohex-3-en-2-one.
What is the SMILES notation for (Z)-4-hydroxy-5,5-dimethyl-3-nitrosohex-3-en-2-one?
The canonical SMILES for (Z)-4-hydroxy-5,5-dimethyl-3-nitrosohex-3-en-2-one is CC(=O)/C(N=O)=C(/O)C(C)(C)C.
What is the InChIKey of (Z)-4-hydroxy-5,5-dimethyl-3-nitrosohex-3-en-2-one?
The InChIKey is LHBCOUJOXVKWBA-SREVYHEPSA-N. The full InChI is InChI=1S/C8H13NO3/c1-5(10)6(9-12)7(11)8(2,3)4/h11H,1-4H3/b7-6-.
What are the key properties of (Z)-4-hydroxy-5,5-dimethyl-3-nitrosohex-3-en-2-one?
(Z)-4-hydroxy-5,5-dimethyl-3-nitrosohex-3-en-2-one has a molecular weight of 171.20 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-5,5-dimethyl-3-nitrosohex-3-en-2-one is sourced from PubChem (CID 137262448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).