ethyl 4-(3-nitrooctoxy)benzoate

C17H25NO5 — CID 174337564

IUPACethyl 4-(3-nitrooctoxy)benzoate
SMILESCCCCCC(CCOc1ccc(C(=O)OCC)cc1)[N+](=O)[O-]
InChIInChI=1S/C17H25NO5/c1-3-5-6-7-15(18(20)21)12-13-23-16-10-8-14(9-11-16)17(19)22-4-2/h8-11,15H,3-7,12-13H2,1-2H3
InChIKeyVPVSCZZADIAOGL-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.86
Rot. Bonds11

About ethyl 4-(3-nitrooctoxy)benzoate

ethyl 4-(3-nitrooctoxy)benzoate (PubChem CID 174337564) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is ethyl 4-(3-nitrooctoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-nitrooctoxy)benzoate
PubChem CID174337564
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Nameethyl 4-(3-nitrooctoxy)benzoate
SMILESCCCCCC(CCOc1ccc(C(=O)OCC)cc1)[N+](=O)[O-]
InChIInChI=1S/C17H25NO5/c1-3-5-6-7-15(18(20)21)12-13-23-16-10-8-14(9-11-16)17(19)22-4-2/h8-11,15H,3-7,12-13H2,1-2H3
InChIKeyVPVSCZZADIAOGL-UHFFFAOYSA-N
XLogP3.86
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.86
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'}

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Related Compounds

ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
ethyl 4-(2-octoxyethoxy)benzoate
CID 10064743
propyl 4-butoxybenzoate
CID 43389566
ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate
CID 21319306
ethyl 4-(3-fluoropropoxy)benzoate
CID 81106633
4-nitro-1,7-bis(4-propoxyphenyl)heptane-1,7-dione
CID 134985627
ethyl 4-[4-(4-methylpentoxy)phenyl]benzoate
CID 139312454
ethyl 2-amino-4-(4-nitrophenoxy)butanoate
CID 63039415
ethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17131145

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-nitrooctoxy)benzoate?
The IUPAC name of ethyl 4-(3-nitrooctoxy)benzoate (CID 174337564) is ethyl 4-(3-nitrooctoxy)benzoate.
What is the SMILES notation for ethyl 4-(3-nitrooctoxy)benzoate?
The canonical SMILES for ethyl 4-(3-nitrooctoxy)benzoate is CCCCCC(CCOc1ccc(C(=O)OCC)cc1)[N+](=O)[O-].
What is the InChIKey of ethyl 4-(3-nitrooctoxy)benzoate?
The InChIKey is VPVSCZZADIAOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-3-5-6-7-15(18(20)21)12-13-23-16-10-8-14(9-11-16)17(19)22-4-2/h8-11,15H,3-7,12-13H2,1-2H3.
What are the key properties of ethyl 4-(3-nitrooctoxy)benzoate?
ethyl 4-(3-nitrooctoxy)benzoate has a molecular weight of 323.39 g/mol, XLogP of 3.86, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-nitrooctoxy)benzoate is sourced from PubChem (CID 174337564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).