(3-nitrophenyl) undec-10-enoate

C17H23NO4 — CID 86208856

IUPAC(3-nitrophenyl) undec-10-enoate
SMILESC=CCCCCCCCCC(=O)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H23NO4/c1-2-3-4-5-6-7-8-9-13-17(19)22-16-12-10-11-15(14-16)18(20)21/h2,10-12,14H,1,3-9,13H2
InChIKeyZOYPVQGSCGVPAX-UHFFFAOYSA-N
MW305.37 g/mol
LogP4.81
Rot. Bonds11

About (3-nitrophenyl) undec-10-enoate

(3-nitrophenyl) undec-10-enoate (PubChem CID 86208856) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (3-nitrophenyl) undec-10-enoate.

Molecular Properties

Compound Name(3-nitrophenyl) undec-10-enoate
PubChem CID86208856
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(3-nitrophenyl) undec-10-enoate
SMILESC=CCCCCCCCCC(=O)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H23NO4/c1-2-3-4-5-6-7-8-9-13-17(19)22-16-12-10-11-15(14-16)18(20)21/h2,10-12,14H,1,3-9,13H2
InChIKeyZOYPVQGSCGVPAX-UHFFFAOYSA-N
XLogP4.81
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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'}

Analyze (3-nitrophenyl) undec-10-enoate 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

bis(3-nitrophenyl) hexanedioate
CID 139641795
1-nitro-3-pent-4-enoxybenzene
CID 11183362
naphthalen-2-yl undec-10-enoate
CID 4206376
5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate
CID 91707215
bis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene
CID 145459160
3-nitrobenzoic acid;non-1-ene
CID 67066663
4-O-decan-2-yl 1-O-(3-nitrophenyl) butanedioate
CID 91735776
(3-nitrophenyl) 3-(1H-indol-3-yl)propanoate
CID 4813393
4-O-(2-methylpentan-3-yl) 1-O-(3-nitrophenyl) butanedioate
CID 91735771
(3-nitrophenyl) 2-(4-chlorophenyl)acetate
CID 4810665
bis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate
CID 66808075
N-(2-amino-4-nitrophenyl)undec-10-enamide
CID 42604662

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) undec-10-enoate?
The IUPAC name of (3-nitrophenyl) undec-10-enoate (CID 86208856) is (3-nitrophenyl) undec-10-enoate.
What is the SMILES notation for (3-nitrophenyl) undec-10-enoate?
The canonical SMILES for (3-nitrophenyl) undec-10-enoate is C=CCCCCCCCCC(=O)Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl) undec-10-enoate?
The InChIKey is ZOYPVQGSCGVPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-2-3-4-5-6-7-8-9-13-17(19)22-16-12-10-11-15(14-16)18(20)21/h2,10-12,14H,1,3-9,13H2.
What are the key properties of (3-nitrophenyl) undec-10-enoate?
(3-nitrophenyl) undec-10-enoate has a molecular weight of 305.37 g/mol, XLogP of 4.81, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) undec-10-enoate is sourced from PubChem (CID 86208856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).