decyl (4-nitrophenyl) carbonate

C17H25NO5 — CID 139808256

IUPACdecyl (4-nitrophenyl) carbonate
SMILESCCCCCCCCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H25NO5/c1-2-3-4-5-6-7-8-9-14-22-17(19)23-16-12-10-15(11-13-16)18(20)21/h10-13H,2-9,14H2,1H3
InChIKeyGNIAOETYUQBUFV-UHFFFAOYSA-N
MW323.39 g/mol
LogP5.25
Rot. Bonds11

About decyl (4-nitrophenyl) carbonate

decyl (4-nitrophenyl) carbonate (PubChem CID 139808256) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is decyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Namedecyl (4-nitrophenyl) carbonate
PubChem CID139808256
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Namedecyl (4-nitrophenyl) carbonate
SMILESCCCCCCCCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H25NO5/c1-2-3-4-5-6-7-8-9-14-22-17(19)23-16-12-10-15(11-13-16)18(20)21/h10-13H,2-9,14H2,1H3
InChIKeyGNIAOETYUQBUFV-UHFFFAOYSA-N
XLogP5.25
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.39
LogP ≤ 55.25
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze decyl (4-nitrophenyl) carbonate 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

pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) undecyl carbonate;undecan-1-ol
CID 158310905
2,3-dihexoxypropyl (4-nitrophenyl) carbonate
CID 155782361
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
9-hydroperoxyperoxynonyl (4-nitrophenyl) carbonate
CID 87060473
dihexyl (Z)-2-(4-nitrophenoxy)but-2-enedioate
CID 68974473
(4-nitrophenyl) 5,5,5-trifluoropentyl carbonate
CID 138719950
(4-aminophenyl) decyl carbonate
CID 139745082
1-nitro-4-octadecoxybenzene
CID 4258205
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
(4-nitrophenyl) hexacosanoate
CID 10907416

Frequently Asked Questions

What is the IUPAC name of decyl (4-nitrophenyl) carbonate?
The IUPAC name of decyl (4-nitrophenyl) carbonate (CID 139808256) is decyl (4-nitrophenyl) carbonate.
What is the SMILES notation for decyl (4-nitrophenyl) carbonate?
The canonical SMILES for decyl (4-nitrophenyl) carbonate is CCCCCCCCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of decyl (4-nitrophenyl) carbonate?
The InChIKey is GNIAOETYUQBUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-2-3-4-5-6-7-8-9-14-22-17(19)23-16-12-10-15(11-13-16)18(20)21/h10-13H,2-9,14H2,1H3.
What are the key properties of decyl (4-nitrophenyl) carbonate?
decyl (4-nitrophenyl) carbonate has a molecular weight of 323.39 g/mol, XLogP of 5.25, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 139808256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).