ethyl 2-methylidene-7-oxooctanoate;ethyl 2-(2-methyl-2-nitropropyl)-7-oxooctanoate

C25H43NO8 — CID 160967401

IUPACethyl 2-methylidene-7-oxooctanoate;ethyl 2-(2-methyl-2-nitropropyl)-7-oxooctanoate
SMILESC=C(CCCCC(C)=O)C(=O)OCC.CCOC(=O)C(CCCCC(C)=O)CC(C)(C)[N+](=O)[O-]
InChIInChI=1S/C14H25NO5.C11H18O3/c1-5-20-13(17)12(9-7-6-8-11(2)16)10-14(3,4)15(18)19;1-4-14-11(13)9(2)7-5-6-8-10(3)12/h12H,5-10H2,1-4H3;2,4-8H2,1,3H3
InChIKeySXUOQYNQXYBWDW-UHFFFAOYSA-N
MW485.62 g/mol
LogP5.02
Rot. Bonds17

About ethyl 2-methylidene-7-oxooctanoate;ethyl 2-(2-methyl-2-nitropropyl)-7-oxooctanoate

ethyl 2-methylidene-7-oxooctanoate;ethyl 2-(2-methyl-2-nitropropyl)-7-oxooctanoate (PubChem CID 160967401) has the molecular formula C25H43NO8 and a molecular weight of 485.62 g/mol. Its IUPAC name is ethyl 2-methylidene-7-oxooctanoate;ethyl 2-(2-methyl-2-nitropropyl)-7-oxooctanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-7-oxooctanoate;ethyl 2-(2-methyl-2-nitropropyl)-7-oxooctanoate
PubChem CID160967401
Molecular FormulaC25H43NO8
Molecular Weight485.62 g/mol
Exact Mass485.30
IUPAC Nameethyl 2-methylidene-7-oxooctanoate;ethyl 2-(2-methyl-2-nitropropyl)-7-oxooctanoate
SMILESC=C(CCCCC(C)=O)C(=O)OCC.CCOC(=O)C(CCCCC(C)=O)CC(C)(C)[N+](=O)[O-]
InChIInChI=1S/C14H25NO5.C11H18O3/c1-5-20-13(17)12(9-7-6-8-11(2)16)10-14(3,4)15(18)19;1-4-14-11(13)9(2)7-5-6-8-10(3)12/h12H,5-10H2,1-4H3;2,4-8H2,1,3H3
InChIKeySXUOQYNQXYBWDW-UHFFFAOYSA-N
XLogP5.02
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

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CID 89313655
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CID 157637540
Ethyl 4,7-dimethyl-11-(3-methyl-2-methylidenebutanoyl)oxy-4,8-dinitro-2-propan-2-ylundecanoate
CID 161177225
6-Methyl-3-methylideneoxan-2-one;6-methyl-3-(2-methyl-2-nitropropyl)oxan-2-one
CID 161354698
Methane;3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one
CID 162731056
3-Methylideneoxan-2-one;3-(2-methyl-2-nitropentyl)oxan-2-one;2-nitropentane
CID 167603539
1-O-ethyl 9-O-methyl 4-[(E)-but-1-enyl]-2-methylidene-4-nitrononanedioate
CID 11244746
1-O-ethyl 15-O-methyl 2-methylidene-4-nitropentadecanedioate
CID 11383148
Ethyl 2-methylidene-4-nitro-7-oxooctanoate
CID 15496761
6-O,7-O-diethyl 1-O-methyl 5-nitrooct-7-ene-1,6,7-tricarboxylate
CID 101497486
ethyl (4S,5R)-5-butyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate
CID 102052616

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-7-oxooctanoate;ethyl 2-(2-methyl-2-nitropropyl)-7-oxooctanoate?
The IUPAC name of ethyl 2-methylidene-7-oxooctanoate;ethyl 2-(2-methyl-2-nitropropyl)-7-oxooctanoate (CID 160967401) is ethyl 2-methylidene-7-oxooctanoate;ethyl 2-(2-methyl-2-nitropropyl)-7-oxooctanoate.
What is the SMILES notation for ethyl 2-methylidene-7-oxooctanoate;ethyl 2-(2-methyl-2-nitropropyl)-7-oxooctanoate?
The canonical SMILES for ethyl 2-methylidene-7-oxooctanoate;ethyl 2-(2-methyl-2-nitropropyl)-7-oxooctanoate is C=C(CCCCC(C)=O)C(=O)OCC.CCOC(=O)C(CCCCC(C)=O)CC(C)(C)[N+](=O)[O-].
What is the InChIKey of ethyl 2-methylidene-7-oxooctanoate;ethyl 2-(2-methyl-2-nitropropyl)-7-oxooctanoate?
The InChIKey is SXUOQYNQXYBWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5.C11H18O3/c1-5-20-13(17)12(9-7-6-8-11(2)16)10-14(3,4)15(18)19;1-4-14-11(13)9(2)7-5-6-8-10(3)12/h12H,5-10H2,1-4H3;2,4-8H2,1,3H3.
What are the key properties of ethyl 2-methylidene-7-oxooctanoate;ethyl 2-(2-methyl-2-nitropropyl)-7-oxooctanoate?
ethyl 2-methylidene-7-oxooctanoate;ethyl 2-(2-methyl-2-nitropropyl)-7-oxooctanoate has a molecular weight of 485.62 g/mol, XLogP of 5.02, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-7-oxooctanoate;ethyl 2-(2-methyl-2-nitropropyl)-7-oxooctanoate is sourced from PubChem (CID 160967401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).