(Z)-4-hydroxy-6-methyl-3-nitrosohept-3-en-2-one

C8H13NO3 — CID 135823909

IUPAC(Z)-4-hydroxy-6-methyl-3-nitrosohept-3-en-2-one
SMILESCC(=O)/C(N=O)=C(/O)CC(C)C
InChIInChI=1S/C8H13NO3/c1-5(2)4-7(11)8(9-12)6(3)10/h5,11H,4H2,1-3H3/b8-7-
InChIKeySUNVXISPFAXAOK-FPLPWBNLSA-N
MW171.20 g/mol
LogP2.16
Rot. Bonds4

About (Z)-4-hydroxy-6-methyl-3-nitrosohept-3-en-2-one

(Z)-4-hydroxy-6-methyl-3-nitrosohept-3-en-2-one (PubChem CID 135823909) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (Z)-4-hydroxy-6-methyl-3-nitrosohept-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-hydroxy-6-methyl-3-nitrosohept-3-en-2-one
PubChem CID135823909
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(Z)-4-hydroxy-6-methyl-3-nitrosohept-3-en-2-one
SMILESCC(=O)/C(N=O)=C(/O)CC(C)C
InChIInChI=1S/C8H13NO3/c1-5(2)4-7(11)8(9-12)6(3)10/h5,11H,4H2,1-3H3/b8-7-
InChIKeySUNVXISPFAXAOK-FPLPWBNLSA-N
XLogP2.16
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

methyl 3-hydroxy-4-nitroso-5-oxohex-3-enoate
CID 147676941
(Z)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]-4-hydroxy-6-methylhept-3-en-2-one
CID 135471762
acetic acid;2,6-dimethylheptan-4-one
CID 135383464
(3E)-3-(1-hydroxyethylidene)-5-methylhexan-2-one
CID 15903424
3-methylbutanoic acid
CID 20849036
(Z)-4-hydroxy-5,5-dimethyl-3-nitrosohex-3-en-2-one
CID 137262448
argon;3-methylbutanoic acid
CID 158006921
CID 87948469
CID 87948469
hydrazine;3-methylbutanoic acid
CID 175217584
methanol;4-methylpentan-2-one;hydrate
CID 87964162
4-methylpentan-2-one;propane
CID 22138072
bis(cerium(3+));4-methylpentan-2-one;tris(oxygen(2-))
CID 158984879

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-6-methyl-3-nitrosohept-3-en-2-one?
The IUPAC name of (Z)-4-hydroxy-6-methyl-3-nitrosohept-3-en-2-one (CID 135823909) is (Z)-4-hydroxy-6-methyl-3-nitrosohept-3-en-2-one.
What is the SMILES notation for (Z)-4-hydroxy-6-methyl-3-nitrosohept-3-en-2-one?
The canonical SMILES for (Z)-4-hydroxy-6-methyl-3-nitrosohept-3-en-2-one is CC(=O)/C(N=O)=C(/O)CC(C)C.
What is the InChIKey of (Z)-4-hydroxy-6-methyl-3-nitrosohept-3-en-2-one?
The InChIKey is SUNVXISPFAXAOK-FPLPWBNLSA-N. The full InChI is InChI=1S/C8H13NO3/c1-5(2)4-7(11)8(9-12)6(3)10/h5,11H,4H2,1-3H3/b8-7-.
What are the key properties of (Z)-4-hydroxy-6-methyl-3-nitrosohept-3-en-2-one?
(Z)-4-hydroxy-6-methyl-3-nitrosohept-3-en-2-one has a molecular weight of 171.20 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-6-methyl-3-nitrosohept-3-en-2-one is sourced from PubChem (CID 135823909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).