3,5-dimethylbenzoic acid;octan-2-yl nitrite

C17H27NO4 — CID 160913925

IUPAC3,5-dimethylbenzoic acid;octan-2-yl nitrite
SMILESCCCCCCC(C)ON=O.Cc1cc(C)cc(C(=O)O)c1
InChIInChI=1S/C9H10O2.C8H17NO2/c1-6-3-7(2)5-8(4-6)9(10)11;1-3-4-5-6-7-8(2)11-9-10/h3-5H,1-2H3,(H,10,11);8H,3-7H2,1-2H3
InChIKeySRDOHSTVFOTYSY-UHFFFAOYSA-N
MW309.41 g/mol
LogP5.04
Rot. Bonds8

About 3,5-dimethylbenzoic acid;octan-2-yl nitrite

3,5-dimethylbenzoic acid;octan-2-yl nitrite (PubChem CID 160913925) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 3,5-dimethylbenzoic acid;octan-2-yl nitrite.

Molecular Properties

Compound Name3,5-dimethylbenzoic acid;octan-2-yl nitrite
PubChem CID160913925
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name3,5-dimethylbenzoic acid;octan-2-yl nitrite
SMILESCCCCCCC(C)ON=O.Cc1cc(C)cc(C(=O)O)c1
InChIInChI=1S/C9H10O2.C8H17NO2/c1-6-3-7(2)5-8(4-6)9(10)11;1-3-4-5-6-7-8(2)11-9-10/h3-5H,1-2H3,(H,10,11);8H,3-7H2,1-2H3
InChIKeySRDOHSTVFOTYSY-UHFFFAOYSA-N
XLogP5.04
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.41
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-nonan-2-yloxycarbonylbenzoic acid
CID 68780692
4-(dimethylamino)benzoic acid;octan-2-yl nitrite
CID 158388298
carboxy hydrogen carbonate;octan-2-yl nitrite
CID 174521360
sodium;hydride;octan-2-yl nitrite
CID 174389700
hexan-1-ol;5-methylbenzene-1,3-dicarboxylic acid
CID 174402380
2-(2,4-dichlorophenoxy)acetic acid;octan-2-yl nitrite
CID 174751806
9-(3-heptyloxiran-2-yl)nonanoic acid;octan-2-yl nitrite
CID 174364520
pentadecan-2-yl 3-methylbenzoate
CID 531573
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
octan-2-yl 2,4,6-trimethylbenzenecarboperoxoate
CID 173267626
5-chloro-6-octan-2-yloxypyridine-3-carboxylic acid
CID 43127392
8-phenyloctan-2-yl nitrite
CID 161142900

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylbenzoic acid;octan-2-yl nitrite?
The IUPAC name of 3,5-dimethylbenzoic acid;octan-2-yl nitrite (CID 160913925) is 3,5-dimethylbenzoic acid;octan-2-yl nitrite.
What is the SMILES notation for 3,5-dimethylbenzoic acid;octan-2-yl nitrite?
The canonical SMILES for 3,5-dimethylbenzoic acid;octan-2-yl nitrite is CCCCCCC(C)ON=O.Cc1cc(C)cc(C(=O)O)c1.
What is the InChIKey of 3,5-dimethylbenzoic acid;octan-2-yl nitrite?
The InChIKey is SRDOHSTVFOTYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C8H17NO2/c1-6-3-7(2)5-8(4-6)9(10)11;1-3-4-5-6-7-8(2)11-9-10/h3-5H,1-2H3,(H,10,11);8H,3-7H2,1-2H3.
What are the key properties of 3,5-dimethylbenzoic acid;octan-2-yl nitrite?
3,5-dimethylbenzoic acid;octan-2-yl nitrite has a molecular weight of 309.41 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylbenzoic acid;octan-2-yl nitrite is sourced from PubChem (CID 160913925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).