2-methoxycarbonyl-3-(nitromethyl)octanoic acid

C11H19NO6 — CID 87800115

IUPAC2-methoxycarbonyl-3-(nitromethyl)octanoic acid
SMILESCCCCCC(C[N+](=O)[O-])C(C(=O)O)C(=O)OC
InChIInChI=1S/C11H19NO6/c1-3-4-5-6-8(7-12(16)17)9(10(13)14)11(15)18-2/h8-9H,3-7H2,1-2H3,(H,13,14)
InChIKeyWISNATJPNPPJNE-UHFFFAOYSA-N
MW261.27 g/mol
LogP1.33
Rot. Bonds9

About 2-methoxycarbonyl-3-(nitromethyl)octanoic acid

2-methoxycarbonyl-3-(nitromethyl)octanoic acid (PubChem CID 87800115) has the molecular formula C11H19NO6 and a molecular weight of 261.27 g/mol. Its IUPAC name is 2-methoxycarbonyl-3-(nitromethyl)octanoic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-3-(nitromethyl)octanoic acid
PubChem CID87800115
Molecular FormulaC11H19NO6
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name2-methoxycarbonyl-3-(nitromethyl)octanoic acid
SMILESCCCCCC(C[N+](=O)[O-])C(C(=O)O)C(=O)OC
InChIInChI=1S/C11H19NO6/c1-3-4-5-6-8(7-12(16)17)9(10(13)14)11(15)18-2/h8-9H,3-7H2,1-2H3,(H,13,14)
InChIKeyWISNATJPNPPJNE-UHFFFAOYSA-N
XLogP1.33
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

methyl 2-(nitromethyl)nonanoate
CID 12032445
2-nitroheptanoic acid
CID 22237024
2-(8-nonyl-9-octyloctadecyl)propanedioic acid
CID 142769459
dimethyl 2-[(1R)-2-nitro-1-(4-octoxyphenyl)ethyl]propanedioate
CID 98067227
(2R)-1-nitrononan-2-ol
CID 24866074
1-nitropentadecan-2-ol
CID 71389905
1-nitrotetradecan-2-ol
CID 21398670
ethyl 2-methylidene-3-(nitromethyl)octanoate
CID 89313655
dimethyl 2-dodecylpropanedioate
CID 158514957
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
methyl 2-undecyltridecanoate
CID 176610383
methyl (2S)-2-hydroxyheptanoate
CID 71444954

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-3-(nitromethyl)octanoic acid?
The IUPAC name of 2-methoxycarbonyl-3-(nitromethyl)octanoic acid (CID 87800115) is 2-methoxycarbonyl-3-(nitromethyl)octanoic acid.
What is the SMILES notation for 2-methoxycarbonyl-3-(nitromethyl)octanoic acid?
The canonical SMILES for 2-methoxycarbonyl-3-(nitromethyl)octanoic acid is CCCCCC(C[N+](=O)[O-])C(C(=O)O)C(=O)OC.
What is the InChIKey of 2-methoxycarbonyl-3-(nitromethyl)octanoic acid?
The InChIKey is WISNATJPNPPJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO6/c1-3-4-5-6-8(7-12(16)17)9(10(13)14)11(15)18-2/h8-9H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 2-methoxycarbonyl-3-(nitromethyl)octanoic acid?
2-methoxycarbonyl-3-(nitromethyl)octanoic acid has a molecular weight of 261.27 g/mol, XLogP of 1.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-3-(nitromethyl)octanoic acid is sourced from PubChem (CID 87800115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).