hexyl 2-hexoxy-5-nitrobenzoate

C19H29NO5 — CID 139925523

IUPAChexyl 2-hexoxy-5-nitrobenzoate
SMILESCCCCCCOC(=O)c1cc([N+](=O)[O-])ccc1OCCCCCC
InChIInChI=1S/C19H29NO5/c1-3-5-7-9-13-24-18-12-11-16(20(22)23)15-17(18)19(21)25-14-10-8-6-4-2/h11-12,15H,3-10,13-14H2,1-2H3
InChIKeySBZVFFCAFZKKIA-UHFFFAOYSA-N
MW351.44 g/mol
LogP5.29
Rot. Bonds13

About hexyl 2-hexoxy-5-nitrobenzoate

hexyl 2-hexoxy-5-nitrobenzoate (PubChem CID 139925523) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is hexyl 2-hexoxy-5-nitrobenzoate.

Molecular Properties

Compound Namehexyl 2-hexoxy-5-nitrobenzoate
PubChem CID139925523
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Namehexyl 2-hexoxy-5-nitrobenzoate
SMILESCCCCCCOC(=O)c1cc([N+](=O)[O-])ccc1OCCCCCC
InChIInChI=1S/C19H29NO5/c1-3-5-7-9-13-24-18-12-11-16(20(22)23)15-17(18)19(21)25-14-10-8-6-4-2/h11-12,15H,3-10,13-14H2,1-2H3
InChIKeySBZVFFCAFZKKIA-UHFFFAOYSA-N
XLogP5.29
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.44
LogP ≤ 55.29
H-Bond Donors ≤ 50
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'}

Analyze hexyl 2-hexoxy-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-diethyl-2-hexadecoxy-5-nitrobenzamide
CID 54545678
[4-(5-nitro-2-pentoxybenzoyl)piperazin-1-yl]-(5-nitro-2-pentoxyphenyl)methanone
CID 3406813
5-nitro-2-tetradecoxyphenol
CID 19747178
1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene
CID 86624358
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
2-decoxy-5-nitrobenzaldehyde
CID 25058968
1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 91720102
triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate
CID 101016396
dodecyl 2-dodecoxybenzoate
CID 57240468
hexyl 2-hexoxybenzoate
CID 86163108
2-(bromomethyl)-4-nitro-1-nonoxybenzene
CID 3536348
1-heptoxy-2-(methoxymethyl)-4-nitrobenzene
CID 125465341

Frequently Asked Questions

What is the IUPAC name of hexyl 2-hexoxy-5-nitrobenzoate?
The IUPAC name of hexyl 2-hexoxy-5-nitrobenzoate (CID 139925523) is hexyl 2-hexoxy-5-nitrobenzoate.
What is the SMILES notation for hexyl 2-hexoxy-5-nitrobenzoate?
The canonical SMILES for hexyl 2-hexoxy-5-nitrobenzoate is CCCCCCOC(=O)c1cc([N+](=O)[O-])ccc1OCCCCCC.
What is the InChIKey of hexyl 2-hexoxy-5-nitrobenzoate?
The InChIKey is SBZVFFCAFZKKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5/c1-3-5-7-9-13-24-18-12-11-16(20(22)23)15-17(18)19(21)25-14-10-8-6-4-2/h11-12,15H,3-10,13-14H2,1-2H3.
What are the key properties of hexyl 2-hexoxy-5-nitrobenzoate?
hexyl 2-hexoxy-5-nitrobenzoate has a molecular weight of 351.44 g/mol, XLogP of 5.29, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-hexoxy-5-nitrobenzoate is sourced from PubChem (CID 139925523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).