ethyl 3-(2,3-dimethoxy-5-nitrophenyl)octanoate

C18H27NO6 — CID 67815034

IUPACethyl 3-(2,3-dimethoxy-5-nitrophenyl)octanoate
SMILESCCCCCC(CC(=O)OCC)c1cc([N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C18H27NO6/c1-5-7-8-9-13(10-17(20)25-6-2)15-11-14(19(21)22)12-16(23-3)18(15)24-4/h11-13H,5-10H2,1-4H3
InChIKeyAEUKJZWSPHTIBM-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.23
Rot. Bonds11

About ethyl 3-(2,3-dimethoxy-5-nitrophenyl)octanoate

ethyl 3-(2,3-dimethoxy-5-nitrophenyl)octanoate (PubChem CID 67815034) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl 3-(2,3-dimethoxy-5-nitrophenyl)octanoate.

Molecular Properties

Compound Nameethyl 3-(2,3-dimethoxy-5-nitrophenyl)octanoate
PubChem CID67815034
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Nameethyl 3-(2,3-dimethoxy-5-nitrophenyl)octanoate
SMILESCCCCCC(CC(=O)OCC)c1cc([N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C18H27NO6/c1-5-7-8-9-13(10-17(20)25-6-2)15-11-14(19(21)22)12-16(23-3)18(15)24-4/h11-13H,5-10H2,1-4H3
InChIKeyAEUKJZWSPHTIBM-UHFFFAOYSA-N
XLogP4.23
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-(5-acetyl-2,3-dimethoxyphenyl)octanoate
CID 54041171
ethyl 4-(2,3-dimethoxy-5-nitrophenoxy)butanoate
CID 59442402
ethyl (3S)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171251821
3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanamide
CID 170875730
3-amino-3-(3-fluoro-2-methoxy-5-nitrophenyl)propanoic acid
CID 117398663
4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-2-one
CID 4641694
1-(5-nitro-2,3-dioctadecoxyphenoxy)octadecan-1-ol
CID 87109966
ethyl 2-(2-cyano-6-methoxy-4-nitrophenyl)acetate
CID 134654158
ethyl 2-[(3,5-dinitrobenzoyl)amino]nonanoate
CID 86174206
ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171251805
ethyl 2-(3-nitrophenoxy)tetradecanoate
CID 14122414
2,3-dimethoxy-5-nitrobenzoic acid
CID 12007954

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,3-dimethoxy-5-nitrophenyl)octanoate?
The IUPAC name of ethyl 3-(2,3-dimethoxy-5-nitrophenyl)octanoate (CID 67815034) is ethyl 3-(2,3-dimethoxy-5-nitrophenyl)octanoate.
What is the SMILES notation for ethyl 3-(2,3-dimethoxy-5-nitrophenyl)octanoate?
The canonical SMILES for ethyl 3-(2,3-dimethoxy-5-nitrophenyl)octanoate is CCCCCC(CC(=O)OCC)c1cc([N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of ethyl 3-(2,3-dimethoxy-5-nitrophenyl)octanoate?
The InChIKey is AEUKJZWSPHTIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO6/c1-5-7-8-9-13(10-17(20)25-6-2)15-11-14(19(21)22)12-16(23-3)18(15)24-4/h11-13H,5-10H2,1-4H3.
What are the key properties of ethyl 3-(2,3-dimethoxy-5-nitrophenyl)octanoate?
ethyl 3-(2,3-dimethoxy-5-nitrophenyl)octanoate has a molecular weight of 353.42 g/mol, XLogP of 4.23, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,3-dimethoxy-5-nitrophenyl)octanoate is sourced from PubChem (CID 67815034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).