6-O,7-O-diethyl 1-O-methyl 5-nitrooct-7-ene-1,6,7-tricarboxylate

C16H25NO8 — CID 101497486

IUPAC6-O,7-O-diethyl 1-O-methyl 5-nitrooct-7-ene-1,6,7-tricarboxylate
SMILESC=C(C(=O)OCC)C(C(=O)OCC)C(CCCCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C16H25NO8/c1-5-24-15(19)11(3)14(16(20)25-6-2)12(17(21)22)9-7-8-10-13(18)23-4/h12,14H,3,5-10H2,1-2,4H3
InChIKeyFPCWAQKCLLDZMD-UHFFFAOYSA-N
MW359.38 g/mol
LogP1.66
Rot. Bonds12

About 6-O,7-O-diethyl 1-O-methyl 5-nitrooct-7-ene-1,6,7-tricarboxylate

6-O,7-O-diethyl 1-O-methyl 5-nitrooct-7-ene-1,6,7-tricarboxylate (PubChem CID 101497486) has the molecular formula C16H25NO8 and a molecular weight of 359.38 g/mol. Its IUPAC name is 6-O,7-O-diethyl 1-O-methyl 5-nitrooct-7-ene-1,6,7-tricarboxylate.

Molecular Properties

Compound Name6-O,7-O-diethyl 1-O-methyl 5-nitrooct-7-ene-1,6,7-tricarboxylate
PubChem CID101497486
Molecular FormulaC16H25NO8
Molecular Weight359.38 g/mol
Exact Mass359.16
IUPAC Name6-O,7-O-diethyl 1-O-methyl 5-nitrooct-7-ene-1,6,7-tricarboxylate
SMILESC=C(C(=O)OCC)C(C(=O)OCC)C(CCCCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C16H25NO8/c1-5-24-15(19)11(3)14(16(20)25-6-2)12(17(21)22)9-7-8-10-13(18)23-4/h12,14H,3,5-10H2,1-2,4H3
InChIKeyFPCWAQKCLLDZMD-UHFFFAOYSA-N
XLogP1.66
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 2-methylidene-4-nitrotridecanoate
CID 15496759
Ethyl 2-methylidene-3-(nitromethyl)octanoate
CID 89313655
Ethyl 2-methylidene-7-oxooctanoate;ethyl 2-(2-methyl-2-nitropropyl)-7-oxooctanoate
CID 160967401
Ethyl 4,7-dimethyl-11-(3-methyl-2-methylidenebutanoyl)oxy-4,8-dinitro-2-propan-2-ylundecanoate
CID 161177225
Dimethyl 2-methylidene-3-(1-nitroundec-10-enyl)butanedioate
CID 45112892
Dimethyl 2-methylidene-3-(1-nitropentyl)butanedioate
CID 101497479
Dimethyl 2-methylidene-3-(1-nitrododecyl)butanedioate
CID 101497481
Dimethyl 2-methylidene-3-(1-nitrooctyl)butanedioate
CID 101497482
Dimethyl 2-methylidene-3-(4-methyl-1-nitropentyl)butanedioate
CID 101497483

Frequently Asked Questions

What is the IUPAC name of 6-O,7-O-diethyl 1-O-methyl 5-nitrooct-7-ene-1,6,7-tricarboxylate?
The IUPAC name of 6-O,7-O-diethyl 1-O-methyl 5-nitrooct-7-ene-1,6,7-tricarboxylate (CID 101497486) is 6-O,7-O-diethyl 1-O-methyl 5-nitrooct-7-ene-1,6,7-tricarboxylate.
What is the SMILES notation for 6-O,7-O-diethyl 1-O-methyl 5-nitrooct-7-ene-1,6,7-tricarboxylate?
The canonical SMILES for 6-O,7-O-diethyl 1-O-methyl 5-nitrooct-7-ene-1,6,7-tricarboxylate is C=C(C(=O)OCC)C(C(=O)OCC)C(CCCCC(=O)OC)[N+](=O)[O-].
What is the InChIKey of 6-O,7-O-diethyl 1-O-methyl 5-nitrooct-7-ene-1,6,7-tricarboxylate?
The InChIKey is FPCWAQKCLLDZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO8/c1-5-24-15(19)11(3)14(16(20)25-6-2)12(17(21)22)9-7-8-10-13(18)23-4/h12,14H,3,5-10H2,1-2,4H3.
What are the key properties of 6-O,7-O-diethyl 1-O-methyl 5-nitrooct-7-ene-1,6,7-tricarboxylate?
6-O,7-O-diethyl 1-O-methyl 5-nitrooct-7-ene-1,6,7-tricarboxylate has a molecular weight of 359.38 g/mol, XLogP of 1.66, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O,7-O-diethyl 1-O-methyl 5-nitrooct-7-ene-1,6,7-tricarboxylate is sourced from PubChem (CID 101497486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).