2-acetyloxy-4-nitro-6-pentadecylbenzoic acid

C24H37NO6 — CID 24966595

IUPAC2-acetyloxy-4-nitro-6-pentadecylbenzoic acid
SMILESCCCCCCCCCCCCCCCc1cc([N+](=O)[O-])cc(OC(C)=O)c1C(=O)O
InChIInChI=1S/C24H37NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(25(29)30)18-22(31-19(2)26)23(20)24(27)28/h17-18H,3-16H2,1-2H3,(H,27,28)
InChIKeyWPUKUURQGYIUMQ-UHFFFAOYSA-N
MW435.56 g/mol
LogP6.85
Rot. Bonds17

About 2-acetyloxy-4-nitro-6-pentadecylbenzoic acid

2-acetyloxy-4-nitro-6-pentadecylbenzoic acid (PubChem CID 24966595) has the molecular formula C24H37NO6 and a molecular weight of 435.56 g/mol. Its IUPAC name is 2-acetyloxy-4-nitro-6-pentadecylbenzoic acid.

Molecular Properties

Compound Name2-acetyloxy-4-nitro-6-pentadecylbenzoic acid
PubChem CID24966595
Molecular FormulaC24H37NO6
Molecular Weight435.56 g/mol
Exact Mass435.26
IUPAC Name2-acetyloxy-4-nitro-6-pentadecylbenzoic acid
SMILESCCCCCCCCCCCCCCCc1cc([N+](=O)[O-])cc(OC(C)=O)c1C(=O)O
InChIInChI=1S/C24H37NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(25(29)30)18-22(31-19(2)26)23(20)24(27)28/h17-18H,3-16H2,1-2H3,(H,27,28)
InChIKeyWPUKUURQGYIUMQ-UHFFFAOYSA-N
XLogP6.85
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-acetyloxy-3-heptylphenyl) acetate
CID 15642754
2,6-dibutyl-4-nitrophenol
CID 54366619
4-(4-hexadecyl-3-nitrophenyl)benzoic acid
CID 100937195
(2-acetyloxy-3,5-dinitrophenyl) acetate
CID 19389181
2,4-dimethoxy-6-pentylbenzoic acid
CID 12658769
3-nitro-4-pentylbenzoic acid
CID 70306199
2-hexyl-4-nitrobenzoyl bromide
CID 22919948
N,N-dimethyldodecan-1-amine;3,5-dinitrobenzoic acid
CID 161304208
2-decyl-6-methoxybenzoic acid
CID 20757679
2,4-dimethyl-6-octylbenzoic acid
CID 19963890
(2-acetyloxy-3-dodecylphenyl) acetate
CID 140675695
1-(dicyanomethylidene)-3,5-dihexadecyl-2,7-dinitrofluorene-4-carboxylic acid
CID 87814922

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-4-nitro-6-pentadecylbenzoic acid?
The IUPAC name of 2-acetyloxy-4-nitro-6-pentadecylbenzoic acid (CID 24966595) is 2-acetyloxy-4-nitro-6-pentadecylbenzoic acid.
What is the SMILES notation for 2-acetyloxy-4-nitro-6-pentadecylbenzoic acid?
The canonical SMILES for 2-acetyloxy-4-nitro-6-pentadecylbenzoic acid is CCCCCCCCCCCCCCCc1cc([N+](=O)[O-])cc(OC(C)=O)c1C(=O)O.
What is the InChIKey of 2-acetyloxy-4-nitro-6-pentadecylbenzoic acid?
The InChIKey is WPUKUURQGYIUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(25(29)30)18-22(31-19(2)26)23(20)24(27)28/h17-18H,3-16H2,1-2H3,(H,27,28).
What are the key properties of 2-acetyloxy-4-nitro-6-pentadecylbenzoic acid?
2-acetyloxy-4-nitro-6-pentadecylbenzoic acid has a molecular weight of 435.56 g/mol, XLogP of 6.85, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-4-nitro-6-pentadecylbenzoic acid is sourced from PubChem (CID 24966595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).