methyl 4-(hydroxymethyl)-4-nitro-5-oxoundecanoate

C13H23NO6 — CID 71409769

IUPACmethyl 4-(hydroxymethyl)-4-nitro-5-oxoundecanoate
SMILESCCCCCCC(=O)C(CO)(CCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C13H23NO6/c1-3-4-5-6-7-11(16)13(10-15,14(18)19)9-8-12(17)20-2/h15H,3-10H2,1-2H3
InChIKeyVVVHTBUXMUVCTD-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.49
Rot. Bonds11

About methyl 4-(hydroxymethyl)-4-nitro-5-oxoundecanoate

methyl 4-(hydroxymethyl)-4-nitro-5-oxoundecanoate (PubChem CID 71409769) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 4-(hydroxymethyl)-4-nitro-5-oxoundecanoate.

Molecular Properties

Compound Namemethyl 4-(hydroxymethyl)-4-nitro-5-oxoundecanoate
PubChem CID71409769
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Namemethyl 4-(hydroxymethyl)-4-nitro-5-oxoundecanoate
SMILESCCCCCCC(=O)C(CO)(CCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C13H23NO6/c1-3-4-5-6-7-11(16)13(10-15,14(18)19)9-8-12(17)20-2/h15H,3-10H2,1-2H3
InChIKeyVVVHTBUXMUVCTD-UHFFFAOYSA-N
XLogP1.49
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-nitro-3-oxo-2-(3-oxobutyl)nonyl] acetate
CID 13140458
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl tetradecanoate
CID 89052795
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methanol;methyl decanoate
CID 174459243
dimethyl 4-hydroxy-4-(hydroxymethyl)-5-oxododecanedioate
CID 11088425
potassium;hydride;methyl octadecanoate
CID 175153010
ethane;methyl hexanoate
CID 159004993

Frequently Asked Questions

What is the IUPAC name of methyl 4-(hydroxymethyl)-4-nitro-5-oxoundecanoate?
The IUPAC name of methyl 4-(hydroxymethyl)-4-nitro-5-oxoundecanoate (CID 71409769) is methyl 4-(hydroxymethyl)-4-nitro-5-oxoundecanoate.
What is the SMILES notation for methyl 4-(hydroxymethyl)-4-nitro-5-oxoundecanoate?
The canonical SMILES for methyl 4-(hydroxymethyl)-4-nitro-5-oxoundecanoate is CCCCCCC(=O)C(CO)(CCC(=O)OC)[N+](=O)[O-].
What is the InChIKey of methyl 4-(hydroxymethyl)-4-nitro-5-oxoundecanoate?
The InChIKey is VVVHTBUXMUVCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6/c1-3-4-5-6-7-11(16)13(10-15,14(18)19)9-8-12(17)20-2/h15H,3-10H2,1-2H3.
What are the key properties of methyl 4-(hydroxymethyl)-4-nitro-5-oxoundecanoate?
methyl 4-(hydroxymethyl)-4-nitro-5-oxoundecanoate has a molecular weight of 289.33 g/mol, XLogP of 1.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(hydroxymethyl)-4-nitro-5-oxoundecanoate is sourced from PubChem (CID 71409769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).