pentyl 2,2-dimethyl-5-nitrohexanoate

C13H25NO4 — CID 90481750

IUPACpentyl 2,2-dimethyl-5-nitrohexanoate
SMILESCCCCCOC(=O)C(C)(C)CCC(C)[N+](=O)[O-]
InChIInChI=1S/C13H25NO4/c1-5-6-7-10-18-12(15)13(3,4)9-8-11(2)14(16)17/h11H,5-10H2,1-4H3
InChIKeyYVTKXQZABVNMMV-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.19
Rot. Bonds9

About pentyl 2,2-dimethyl-5-nitrohexanoate

pentyl 2,2-dimethyl-5-nitrohexanoate (PubChem CID 90481750) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is pentyl 2,2-dimethyl-5-nitrohexanoate.

Molecular Properties

Compound Namepentyl 2,2-dimethyl-5-nitrohexanoate
PubChem CID90481750
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Namepentyl 2,2-dimethyl-5-nitrohexanoate
SMILESCCCCCOC(=O)C(C)(C)CCC(C)[N+](=O)[O-]
InChIInChI=1S/C13H25NO4/c1-5-6-7-10-18-12(15)13(3,4)9-8-11(2)14(16)17/h11H,5-10H2,1-4H3
InChIKeyYVTKXQZABVNMMV-UHFFFAOYSA-N
XLogP3.19
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.19
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

heptyl 2,2-dimethylpentanoate
CID 138486216
pentyl (2R,5R)-2-methyl-5-nitrohexanoate
CID 94036649
pentyl 11-amino-2,2,12-trimethyltridecanoate
CID 20518074
pentyl 2,2-dimethylbutanoate
CID 59940538
tridecyl 2,2-dimethylbutanoate
CID 59651442
pentyl 2-methyl-2-sulfanylpropanoate
CID 87712895
ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate
CID 175057143
ethane;undecyl 6-bromo-2,2-dimethylhexanoate
CID 170975848
didecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate
CID 169321325
propyl 2,2-dimethylhexadecanoate
CID 57107993
pentyl 2-nitropropanoate
CID 91619014
dipentyl 2,2-dimethylhexadecanedioate
CID 89463288

Frequently Asked Questions

What is the IUPAC name of pentyl 2,2-dimethyl-5-nitrohexanoate?
The IUPAC name of pentyl 2,2-dimethyl-5-nitrohexanoate (CID 90481750) is pentyl 2,2-dimethyl-5-nitrohexanoate.
What is the SMILES notation for pentyl 2,2-dimethyl-5-nitrohexanoate?
The canonical SMILES for pentyl 2,2-dimethyl-5-nitrohexanoate is CCCCCOC(=O)C(C)(C)CCC(C)[N+](=O)[O-].
What is the InChIKey of pentyl 2,2-dimethyl-5-nitrohexanoate?
The InChIKey is YVTKXQZABVNMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-5-6-7-10-18-12(15)13(3,4)9-8-11(2)14(16)17/h11H,5-10H2,1-4H3.
What are the key properties of pentyl 2,2-dimethyl-5-nitrohexanoate?
pentyl 2,2-dimethyl-5-nitrohexanoate has a molecular weight of 259.35 g/mol, XLogP of 3.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2,2-dimethyl-5-nitrohexanoate is sourced from PubChem (CID 90481750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).