propan-2-yl 5-hydroxy-7-nitro-3-oxohept-6-enoate

C10H15NO6 — CID 174792591

IUPACpropan-2-yl 5-hydroxy-7-nitro-3-oxohept-6-enoate
SMILESCC(C)OC(=O)CC(=O)CC(O)C=C[N+](=O)[O-]
InChIInChI=1S/C10H15NO6/c1-7(2)17-10(14)6-9(13)5-8(12)3-4-11(15)16/h3-4,7-8,12H,5-6H2,1-2H3
InChIKeyZMMDWMVHEKBBHQ-UHFFFAOYSA-N
MW245.23 g/mol
LogP0.44
Rot. Bonds7

About propan-2-yl 5-hydroxy-7-nitro-3-oxohept-6-enoate

propan-2-yl 5-hydroxy-7-nitro-3-oxohept-6-enoate (PubChem CID 174792591) has the molecular formula C10H15NO6 and a molecular weight of 245.23 g/mol. Its IUPAC name is propan-2-yl 5-hydroxy-7-nitro-3-oxohept-6-enoate.

Molecular Properties

Compound Namepropan-2-yl 5-hydroxy-7-nitro-3-oxohept-6-enoate
PubChem CID174792591
Molecular FormulaC10H15NO6
Molecular Weight245.23 g/mol
Exact Mass245.09
IUPAC Namepropan-2-yl 5-hydroxy-7-nitro-3-oxohept-6-enoate
SMILESCC(C)OC(=O)CC(=O)CC(O)C=C[N+](=O)[O-]
InChIInChI=1S/C10H15NO6/c1-7(2)17-10(14)6-9(13)5-8(12)3-4-11(15)16/h3-4,7-8,12H,5-6H2,1-2H3
InChIKeyZMMDWMVHEKBBHQ-UHFFFAOYSA-N
XLogP0.44
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze propan-2-yl 5-hydroxy-7-nitro-3-oxohept-6-enoate 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

propan-2-yl (3R,5S)-3,5-dihydroxy-7-nitrohept-6-enoate
CID 141450113
(3S,5R)-1-nitrohept-1-ene-3,5-diol
CID 141417973
[(E)-4-methyl-1-nitropent-1-en-3-yl] acetate
CID 10352429
propan-2-yl 3-oxononanoate
CID 57126461
propan-2-yl 6-azido-5-methoxy-3-oxohexanoate
CID 11459174
methyl (E)-5-nitropent-4-enoate
CID 135012447
dipropan-2-yl 4-hydroxyheptanedioate
CID 14639378
propan-2-yl 5-(methanesulfonamido)-3-oxo-5-phenylpentanoate
CID 162513761
propan-2-yl 4,4-dimethyl-6-nitrohexanoate
CID 174974406
1-O-[5-(3-oxo-3-propan-2-yloxypropanoyl)oxyhexan-2-yl] 3-O-propan-2-yl 2-methylidenepropanedioate
CID 130459046
3-O-(1,3-dihydroxypropyl) 1-O-propan-2-yl propanedioate
CID 141353445
propan-2-yl 3-formamidobutanoate
CID 54044866

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-hydroxy-7-nitro-3-oxohept-6-enoate?
The IUPAC name of propan-2-yl 5-hydroxy-7-nitro-3-oxohept-6-enoate (CID 174792591) is propan-2-yl 5-hydroxy-7-nitro-3-oxohept-6-enoate.
What is the SMILES notation for propan-2-yl 5-hydroxy-7-nitro-3-oxohept-6-enoate?
The canonical SMILES for propan-2-yl 5-hydroxy-7-nitro-3-oxohept-6-enoate is CC(C)OC(=O)CC(=O)CC(O)C=C[N+](=O)[O-].
What is the InChIKey of propan-2-yl 5-hydroxy-7-nitro-3-oxohept-6-enoate?
The InChIKey is ZMMDWMVHEKBBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO6/c1-7(2)17-10(14)6-9(13)5-8(12)3-4-11(15)16/h3-4,7-8,12H,5-6H2,1-2H3.
What are the key properties of propan-2-yl 5-hydroxy-7-nitro-3-oxohept-6-enoate?
propan-2-yl 5-hydroxy-7-nitro-3-oxohept-6-enoate has a molecular weight of 245.23 g/mol, XLogP of 0.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-hydroxy-7-nitro-3-oxohept-6-enoate is sourced from PubChem (CID 174792591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).