methyl 10-(4-nitrophenoxy)decanoate

C17H25NO5 — CID 100972359

IUPACmethyl 10-(4-nitrophenoxy)decanoate
SMILESCOC(=O)CCCCCCCCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H25NO5/c1-22-17(19)9-7-5-3-2-4-6-8-14-23-16-12-10-15(11-13-16)18(20)21/h10-13H,2-9,14H2,1H3
InChIKeyGRGQHFCUUCLMCJ-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.27
Rot. Bonds12

About methyl 10-(4-nitrophenoxy)decanoate

methyl 10-(4-nitrophenoxy)decanoate (PubChem CID 100972359) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is methyl 10-(4-nitrophenoxy)decanoate.

Molecular Properties

Compound Namemethyl 10-(4-nitrophenoxy)decanoate
PubChem CID100972359
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Namemethyl 10-(4-nitrophenoxy)decanoate
SMILESCOC(=O)CCCCCCCCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H25NO5/c1-22-17(19)9-7-5-3-2-4-6-8-14-23-16-12-10-15(11-13-16)18(20)21/h10-13H,2-9,14H2,1H3
InChIKeyGRGQHFCUUCLMCJ-UHFFFAOYSA-N
XLogP4.27
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.27
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

(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
methane;6-(4-nitrophenoxy)hexanoyl chloride;(4-nitrophenyl) 6-(4-nitrophenoxy)hexanoate
CID 157292792
(4-nitrophenyl) 6-nitrooxyhexanoate
CID 118913821
methyl 11-(4-iodophenoxy)undecanoate
CID 58773804
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
methyl 2-[2-(4-nitrophenoxy)ethylamino]acetate
CID 54915146
1-nitro-4-octadecoxybenzene
CID 4258205
(4-nitrophenyl) hexacosanoate
CID 10907416
propan-2-yl 6-(4-nitrophenoxy)-2-oxohexanoate
CID 18370961
methyl 5-(4-chloro-3-nitrophenoxy)pentanoate
CID 161486740
3-(4-nitrophenoxy)propanoate
CID 6993075
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669

Frequently Asked Questions

What is the IUPAC name of methyl 10-(4-nitrophenoxy)decanoate?
The IUPAC name of methyl 10-(4-nitrophenoxy)decanoate (CID 100972359) is methyl 10-(4-nitrophenoxy)decanoate.
What is the SMILES notation for methyl 10-(4-nitrophenoxy)decanoate?
The canonical SMILES for methyl 10-(4-nitrophenoxy)decanoate is COC(=O)CCCCCCCCCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 10-(4-nitrophenoxy)decanoate?
The InChIKey is GRGQHFCUUCLMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-22-17(19)9-7-5-3-2-4-6-8-14-23-16-12-10-15(11-13-16)18(20)21/h10-13H,2-9,14H2,1H3.
What are the key properties of methyl 10-(4-nitrophenoxy)decanoate?
methyl 10-(4-nitrophenoxy)decanoate has a molecular weight of 323.39 g/mol, XLogP of 4.27, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-(4-nitrophenoxy)decanoate is sourced from PubChem (CID 100972359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).