2-nitro-6-octadecoxybenzoic acid

C25H41NO5 — CID 68844040

IUPAC2-nitro-6-octadecoxybenzoic acid
SMILESCCCCCCCCCCCCCCCCCCOc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C25H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-31-23-20-18-19-22(26(29)30)24(23)25(27)28/h18-20H,2-17,21H2,1H3,(H,27,28)
InChIKeyTYSLXZCOEGVYCG-UHFFFAOYSA-N
MW435.61 g/mol
LogP7.93
Rot. Bonds20

About 2-nitro-6-octadecoxybenzoic acid

2-nitro-6-octadecoxybenzoic acid (PubChem CID 68844040) has the molecular formula C25H41NO5 and a molecular weight of 435.61 g/mol. Its IUPAC name is 2-nitro-6-octadecoxybenzoic acid.

Molecular Properties

Compound Name2-nitro-6-octadecoxybenzoic acid
PubChem CID68844040
Molecular FormulaC25H41NO5
Molecular Weight435.61 g/mol
Exact Mass435.30
IUPAC Name2-nitro-6-octadecoxybenzoic acid
SMILESCCCCCCCCCCCCCCCCCCOc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C25H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-31-23-20-18-19-22(26(29)30)24(23)25(27)28/h18-20H,2-17,21H2,1H3,(H,27,28)
InChIKeyTYSLXZCOEGVYCG-UHFFFAOYSA-N
XLogP7.93
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 57.93
H-Bond Donors ≤ 51
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

2-(3-ethylsulfonylpropoxy)-6-nitrobenzoic acid
CID 107341226
2-(3-fluoropropoxy)-6-nitrobenzoic acid
CID 107341286
2-(3-methylsulfonylpropoxy)-6-nitrobenzoic acid
CID 107341239
2-hexadecoxy-6-(4-hydroxybutoxy)benzoic acid
CID 139706110
2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid
CID 107341177
2-nitro-1,3-dioctoxybenzene
CID 537243
2-hexoxy-6-nitrobenzonitrile
CID 125468963
2-(3-morpholin-4-ylpropoxy)-6-nitrobenzoic acid
CID 175238425
2-[2-(2-methylpyrazol-3-yl)ethoxy]-6-nitrobenzoic acid
CID 107341234
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
2,3-dihydroxy-6-octoxybenzoic acid
CID 69498845
2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-6-nitrobenzoic acid
CID 107341287

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-octadecoxybenzoic acid?
The IUPAC name of 2-nitro-6-octadecoxybenzoic acid (CID 68844040) is 2-nitro-6-octadecoxybenzoic acid.
What is the SMILES notation for 2-nitro-6-octadecoxybenzoic acid?
The canonical SMILES for 2-nitro-6-octadecoxybenzoic acid is CCCCCCCCCCCCCCCCCCOc1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-nitro-6-octadecoxybenzoic acid?
The InChIKey is TYSLXZCOEGVYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-31-23-20-18-19-22(26(29)30)24(23)25(27)28/h18-20H,2-17,21H2,1H3,(H,27,28).
What are the key properties of 2-nitro-6-octadecoxybenzoic acid?
2-nitro-6-octadecoxybenzoic acid has a molecular weight of 435.61 g/mol, XLogP of 7.93, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-octadecoxybenzoic acid is sourced from PubChem (CID 68844040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).