dodecyl 4-methyl-4-nitrohexanoate

C19H37NO4 — CID 4116636

IUPACdodecyl 4-methyl-4-nitrohexanoate
SMILESCCCCCCCCCCCCOC(=O)CCC(C)(CC)[N+](=O)[O-]
InChIInChI=1S/C19H37NO4/c1-4-6-7-8-9-10-11-12-13-14-17-24-18(21)15-16-19(3,5-2)20(22)23/h4-17H2,1-3H3
InChIKeyXDJAWIDWUMLDHF-UHFFFAOYSA-N
MW343.51 g/mol
LogP5.68
Rot. Bonds16

About dodecyl 4-methyl-4-nitrohexanoate

dodecyl 4-methyl-4-nitrohexanoate (PubChem CID 4116636) has the molecular formula C19H37NO4 and a molecular weight of 343.51 g/mol. Its IUPAC name is dodecyl 4-methyl-4-nitrohexanoate.

Molecular Properties

Compound Namedodecyl 4-methyl-4-nitrohexanoate
PubChem CID4116636
Molecular FormulaC19H37NO4
Molecular Weight343.51 g/mol
Exact Mass343.27
IUPAC Namedodecyl 4-methyl-4-nitrohexanoate
SMILESCCCCCCCCCCCCOC(=O)CCC(C)(CC)[N+](=O)[O-]
InChIInChI=1S/C19H37NO4/c1-4-6-7-8-9-10-11-12-13-14-17-24-18(21)15-16-19(3,5-2)20(22)23/h4-17H2,1-3H3
InChIKeyXDJAWIDWUMLDHF-UHFFFAOYSA-N
XLogP5.68
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 55.68
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
Di-tert-Butyl-4-nitro-4-(2-Boc ethyl)heptanedioate
CID 11102332
Dimethyl 4-methyl-4-nitroheptanedioate
CID 12815099
1-Nitro-l-(2-ethoxycarbonylethyl)cyclohexane
CID 12936817
Dimethyl 3-Heptadecyl-3-nitropentane-1,5-dicarboxylate
CID 15500348
Ethyl 4-methyl-4-nitroheptanoate
CID 13440003
Ethyl 4,6-dimethyl-4-nitroheptanoate
CID 13527988
Ethyl 3,7,11-trimethyl-4-nitrododecanoate
CID 14267000
Dimethyl 4,7-bis(3-methoxy-3-oxopropyl)-4,7-dinitrodecanedioate
CID 345496
Diethyl 4-(3-ethoxy-3-oxopropyl)-4-nitroheptanedioate
CID 12066023
Dimethyl 4-(3-methoxy-3-oxopropyl)-4-nitroheptanedioate
CID 10860141
Methyl 3-(1-nitrocyclopentyl)propanoate
CID 14319079

Frequently Asked Questions

What is the IUPAC name of dodecyl 4-methyl-4-nitrohexanoate?
The IUPAC name of dodecyl 4-methyl-4-nitrohexanoate (CID 4116636) is dodecyl 4-methyl-4-nitrohexanoate.
What is the SMILES notation for dodecyl 4-methyl-4-nitrohexanoate?
The canonical SMILES for dodecyl 4-methyl-4-nitrohexanoate is CCCCCCCCCCCCOC(=O)CCC(C)(CC)[N+](=O)[O-].
What is the InChIKey of dodecyl 4-methyl-4-nitrohexanoate?
The InChIKey is XDJAWIDWUMLDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO4/c1-4-6-7-8-9-10-11-12-13-14-17-24-18(21)15-16-19(3,5-2)20(22)23/h4-17H2,1-3H3.
What are the key properties of dodecyl 4-methyl-4-nitrohexanoate?
dodecyl 4-methyl-4-nitrohexanoate has a molecular weight of 343.51 g/mol, XLogP of 5.68, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-methyl-4-nitrohexanoate is sourced from PubChem (CID 4116636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).