1-O-ethyl 9-O-methyl 4-[(E)-but-1-enyl]-2-methylidene-4-nitrononanedioate

C17H27NO6 — CID 11244746

IUPAC1-O-ethyl 9-O-methyl 4-[(E)-but-1-enyl]-2-methylidene-4-nitrononanedioate
SMILESC=C(CC(/C=C/CC)(CCCCC(=O)OC)[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C17H27NO6/c1-5-7-11-17(18(21)22,12-9-8-10-15(19)23-4)13-14(3)16(20)24-6-2/h7,11H,3,5-6,8-10,12-13H2,1-2,4H3/b11-7+
InChIKeyUWHBHIDYDWUANY-YRNVUSSQSA-N
MW341.40 g/mol
LogP3.21
Rot. Bonds12

About 1-O-ethyl 9-O-methyl 4-[(E)-but-1-enyl]-2-methylidene-4-nitrononanedioate

1-O-ethyl 9-O-methyl 4-[(E)-but-1-enyl]-2-methylidene-4-nitrononanedioate (PubChem CID 11244746) has the molecular formula C17H27NO6 and a molecular weight of 341.40 g/mol. Its IUPAC name is 1-O-ethyl 9-O-methyl 4-[(E)-but-1-enyl]-2-methylidene-4-nitrononanedioate.

Molecular Properties

Compound Name1-O-ethyl 9-O-methyl 4-[(E)-but-1-enyl]-2-methylidene-4-nitrononanedioate
PubChem CID11244746
Molecular FormulaC17H27NO6
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Name1-O-ethyl 9-O-methyl 4-[(E)-but-1-enyl]-2-methylidene-4-nitrononanedioate
SMILESC=C(CC(/C=C/CC)(CCCCC(=O)OC)[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C17H27NO6/c1-5-7-11-17(18(21)22,12-9-8-10-15(19)23-4)13-14(3)16(20)24-6-2/h7,11H,3,5-6,8-10,12-13H2,1-2,4H3/b11-7+
InChIKeyUWHBHIDYDWUANY-YRNVUSSQSA-N
XLogP3.21
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

Methyl 4-(cyclohexen-1-yl)-4-nitropentanoate
CID 13721655
Dimethyl 4-nitro-4-(3,3,5,5-tetramethylcyclohexen-1-yl)heptanedioate
CID 14872127
dimethyl 4-nitro-4-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]heptanedioate
CID 87972166
Ethyl 2-methylidene-3-(nitromethyl)octanoate
CID 89313655
Dimethyl 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioate
CID 91548613
Ethyl 2-methylidene-7-oxooctanoate;ethyl 2-(2-methyl-2-nitropropyl)-7-oxooctanoate
CID 160967401
Ethyl 6-(1-nitropropyl)cyclohexene-1-carboxylate
CID 11139264
Ethyl 2-methylidene-4-nitrotetradec-13-enoate
CID 11162716
Methyl 3-(1-nitrocyclohex-2-en-1-yl)propanoate
CID 11195229
Methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)pentanoate
CID 11380186
Methyl 6-(3-formyl-1-nitrocyclohex-3-en-1-yl)hexanoate
CID 101104226
Methyl 9-(3-formyl-1-nitrocyclohex-3-en-1-yl)nonanoate
CID 101104227

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 9-O-methyl 4-[(E)-but-1-enyl]-2-methylidene-4-nitrononanedioate?
The IUPAC name of 1-O-ethyl 9-O-methyl 4-[(E)-but-1-enyl]-2-methylidene-4-nitrononanedioate (CID 11244746) is 1-O-ethyl 9-O-methyl 4-[(E)-but-1-enyl]-2-methylidene-4-nitrononanedioate.
What is the SMILES notation for 1-O-ethyl 9-O-methyl 4-[(E)-but-1-enyl]-2-methylidene-4-nitrononanedioate?
The canonical SMILES for 1-O-ethyl 9-O-methyl 4-[(E)-but-1-enyl]-2-methylidene-4-nitrononanedioate is C=C(CC(/C=C/CC)(CCCCC(=O)OC)[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of 1-O-ethyl 9-O-methyl 4-[(E)-but-1-enyl]-2-methylidene-4-nitrononanedioate?
The InChIKey is UWHBHIDYDWUANY-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H27NO6/c1-5-7-11-17(18(21)22,12-9-8-10-15(19)23-4)13-14(3)16(20)24-6-2/h7,11H,3,5-6,8-10,12-13H2,1-2,4H3/b11-7+.
What are the key properties of 1-O-ethyl 9-O-methyl 4-[(E)-but-1-enyl]-2-methylidene-4-nitrononanedioate?
1-O-ethyl 9-O-methyl 4-[(E)-but-1-enyl]-2-methylidene-4-nitrononanedioate has a molecular weight of 341.40 g/mol, XLogP of 3.21, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 9-O-methyl 4-[(E)-but-1-enyl]-2-methylidene-4-nitrononanedioate is sourced from PubChem (CID 11244746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).