pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate

C16H21NO7 — CID 11186821

IUPACpentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
SMILESCCCCCOC(=O)CCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H21NO7/c1-2-3-4-11-22-15(18)6-5-12-23-16(19)24-14-9-7-13(8-10-14)17(20)21/h7-10H,2-6,11-12H2,1H3
InChIKeyGLJAXGYQXJZWRF-UHFFFAOYSA-N
MW339.34 g/mol
LogP3.62
Rot. Bonds10

About pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate

pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate (PubChem CID 11186821) has the molecular formula C16H21NO7 and a molecular weight of 339.34 g/mol. Its IUPAC name is pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate.

Molecular Properties

Compound Namepentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
PubChem CID11186821
Molecular FormulaC16H21NO7
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Namepentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
SMILESCCCCCOC(=O)CCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H21NO7/c1-2-3-4-11-22-15(18)6-5-12-23-16(19)24-14-9-7-13(8-10-14)17(20)21/h7-10H,2-6,11-12H2,1H3
InChIKeyGLJAXGYQXJZWRF-UHFFFAOYSA-N
XLogP3.62
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate 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

decyl (4-nitrophenyl) carbonate
CID 139808256
butyl 4-(4-nitrophenoxy)carbonyloxydodecanoate
CID 164737802
benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 146628720
(4-nitrophenyl) hexacosanoate
CID 10907416
[(Z)-pent-2-enyl] 4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoate
CID 158534822
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) undecyl carbonate;undecan-1-ol
CID 158310905
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
(4-nitrophenyl) 5,5,5-trifluoropentyl carbonate
CID 138719950
2,3-dihexoxypropyl (4-nitrophenyl) carbonate
CID 155782361

Frequently Asked Questions

What is the IUPAC name of pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate?
The IUPAC name of pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate (CID 11186821) is pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate.
What is the SMILES notation for pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate?
The canonical SMILES for pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate is CCCCCOC(=O)CCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate?
The InChIKey is GLJAXGYQXJZWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO7/c1-2-3-4-11-22-15(18)6-5-12-23-16(19)24-14-9-7-13(8-10-14)17(20)21/h7-10H,2-6,11-12H2,1H3.
What are the key properties of pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate?
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate has a molecular weight of 339.34 g/mol, XLogP of 3.62, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate is sourced from PubChem (CID 11186821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).