2-but-3-enoxy-2,4-dimethyl-1-nitropentan-3-one

C11H19NO4 — CID 10036781

IUPAC2-but-3-enoxy-2,4-dimethyl-1-nitropentan-3-one
SMILESC=CCCOC(C)(C[N+](=O)[O-])C(=O)C(C)C
InChIInChI=1S/C11H19NO4/c1-5-6-7-16-11(4,8-12(14)15)10(13)9(2)3/h5,9H,1,6-8H2,2-4H3
InChIKeyPUBKHWPCOCRKSM-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.84
Rot. Bonds8

About 2-but-3-enoxy-2,4-dimethyl-1-nitropentan-3-one

2-but-3-enoxy-2,4-dimethyl-1-nitropentan-3-one (PubChem CID 10036781) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-but-3-enoxy-2,4-dimethyl-1-nitropentan-3-one.

Molecular Properties

Compound Name2-but-3-enoxy-2,4-dimethyl-1-nitropentan-3-one
PubChem CID10036781
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name2-but-3-enoxy-2,4-dimethyl-1-nitropentan-3-one
SMILESC=CCCOC(C)(C[N+](=O)[O-])C(=O)C(C)C
InChIInChI=1S/C11H19NO4/c1-5-6-7-16-11(4,8-12(14)15)10(13)9(2)3/h5,9H,1,6-8H2,2-4H3
InChIKeyPUBKHWPCOCRKSM-UHFFFAOYSA-N
XLogP1.84
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-but-3-enoxy-2,4-dimethyl-1-nitropentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-but-3-enoxy-2-methylpentanoic acid
CID 114988966
bis(but-3-enyl) 2-methylpropanedioate
CID 90481204
2-methylpropanoic acid;2-nitroethane-1,1,1-triol
CID 174862802
2-but-3-enoxypropanoic acid
CID 43128770
but-3-enyl 2-amino-3,3-dimethylbutanoate
CID 76657917
(4S)-2,4-dimethyl-4-(propan-2-ylamino)non-8-en-3-one
CID 58307974
4-(1,1-difluoropropoxy)but-1-ene
CID 88900247
but-3-enyl 2-hydroxy-2-methylpropanoate
CID 18413295
2,4-dimethyl-4-[methyl(propan-2-yl)amino]non-8-en-3-one
CID 90351471
(2R)-2-hept-6-enoxypropanoic acid
CID 107005963
2-pent-4-enoxypentan-3-one
CID 79112811
2,4-dimethylpent-1-en-3-one;4-methoxybut-1-ene
CID 157278804

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxy-2,4-dimethyl-1-nitropentan-3-one?
The IUPAC name of 2-but-3-enoxy-2,4-dimethyl-1-nitropentan-3-one (CID 10036781) is 2-but-3-enoxy-2,4-dimethyl-1-nitropentan-3-one.
What is the SMILES notation for 2-but-3-enoxy-2,4-dimethyl-1-nitropentan-3-one?
The canonical SMILES for 2-but-3-enoxy-2,4-dimethyl-1-nitropentan-3-one is C=CCCOC(C)(C[N+](=O)[O-])C(=O)C(C)C.
What is the InChIKey of 2-but-3-enoxy-2,4-dimethyl-1-nitropentan-3-one?
The InChIKey is PUBKHWPCOCRKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-5-6-7-16-11(4,8-12(14)15)10(13)9(2)3/h5,9H,1,6-8H2,2-4H3.
What are the key properties of 2-but-3-enoxy-2,4-dimethyl-1-nitropentan-3-one?
2-but-3-enoxy-2,4-dimethyl-1-nitropentan-3-one has a molecular weight of 229.28 g/mol, XLogP of 1.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxy-2,4-dimethyl-1-nitropentan-3-one is sourced from PubChem (CID 10036781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).