methyl 3,3-dimethyl-4-nitrononanoate

C12H23NO4 — CID 10800399

IUPACmethyl 3,3-dimethyl-4-nitrononanoate
SMILESCCCCCC([N+](=O)[O-])C(C)(C)CC(=O)OC
InChIInChI=1S/C12H23NO4/c1-5-6-7-8-10(13(15)16)12(2,3)9-11(14)17-4/h10H,5-9H2,1-4H3
InChIKeyIRHAYMIBDLKZAM-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.80
Rot. Bonds8

About methyl 3,3-dimethyl-4-nitrononanoate

methyl 3,3-dimethyl-4-nitrononanoate (PubChem CID 10800399) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is methyl 3,3-dimethyl-4-nitrononanoate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-4-nitrononanoate
PubChem CID10800399
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Namemethyl 3,3-dimethyl-4-nitrononanoate
SMILESCCCCCC([N+](=O)[O-])C(C)(C)CC(=O)OC
InChIInChI=1S/C12H23NO4/c1-5-6-7-8-10(13(15)16)12(2,3)9-11(14)17-4/h10H,5-9H2,1-4H3
InChIKeyIRHAYMIBDLKZAM-UHFFFAOYSA-N
XLogP2.80
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Methyl 1-nitrocyclohexanepropionate
CID 144501
ethyl 2-[(3S,5R)-3,5-dimethyl-1-(nitromethyl)cyclohexyl]acetate
CID 10587247
(1-Nitromethylcyclohexyl)acetic acid ethyl ester
CID 11128083
Dimethyl 4-methyl-4-nitroheptanedioate
CID 12815099
Methyl 4-nitro-3,3-bis(trifluoromethyl)nonanoate
CID 54490919
Ethyl 2-[4,4-difluoro-1-(nitromethyl)cyclohexyl]acetate
CID 164873383
Dimethyl 3-Heptadecyl-3-nitropentane-1,5-dicarboxylate
CID 15500348
Methyl 4-nitrooctanoate
CID 13812594
Ethyl 3,7,11-trimethyl-4-nitrododecanoate
CID 14267000
Diethyl 2-(2-nitroethyl)heptanedioate
CID 15032724
ethyl 2-[(1R,2S)-2-nitrocyclohexyl]acetate
CID 44549170
dimethyl 2-[(2S)-1-nitroheptan-2-yl]propanedioate
CID 101722136

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-4-nitrononanoate?
The IUPAC name of methyl 3,3-dimethyl-4-nitrononanoate (CID 10800399) is methyl 3,3-dimethyl-4-nitrononanoate.
What is the SMILES notation for methyl 3,3-dimethyl-4-nitrononanoate?
The canonical SMILES for methyl 3,3-dimethyl-4-nitrononanoate is CCCCCC([N+](=O)[O-])C(C)(C)CC(=O)OC.
What is the InChIKey of methyl 3,3-dimethyl-4-nitrononanoate?
The InChIKey is IRHAYMIBDLKZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-5-6-7-8-10(13(15)16)12(2,3)9-11(14)17-4/h10H,5-9H2,1-4H3.
What are the key properties of methyl 3,3-dimethyl-4-nitrononanoate?
methyl 3,3-dimethyl-4-nitrononanoate has a molecular weight of 245.32 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-4-nitrononanoate is sourced from PubChem (CID 10800399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).