dimethyl 2-methylidene-3-(4-methyl-1-nitropentyl)butanedioate

C13H21NO6 — CID 101497483

IUPACdimethyl 2-methylidene-3-(4-methyl-1-nitropentyl)butanedioate
SMILESC=C(C(=O)OC)C(C(=O)OC)C(CCC(C)C)[N+](=O)[O-]
InChIInChI=1S/C13H21NO6/c1-8(2)6-7-10(14(17)18)11(13(16)20-5)9(3)12(15)19-4/h8,10-11H,3,6-7H2,1-2,4-5H3
InChIKeyDCEBHCINFBDSOF-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.59
Rot. Bonds8

About dimethyl 2-methylidene-3-(4-methyl-1-nitropentyl)butanedioate

dimethyl 2-methylidene-3-(4-methyl-1-nitropentyl)butanedioate (PubChem CID 101497483) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is dimethyl 2-methylidene-3-(4-methyl-1-nitropentyl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-methylidene-3-(4-methyl-1-nitropentyl)butanedioate
PubChem CID101497483
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Namedimethyl 2-methylidene-3-(4-methyl-1-nitropentyl)butanedioate
SMILESC=C(C(=O)OC)C(C(=O)OC)C(CCC(C)C)[N+](=O)[O-]
InChIInChI=1S/C13H21NO6/c1-8(2)6-7-10(14(17)18)11(13(16)20-5)9(3)12(15)19-4/h8,10-11H,3,6-7H2,1-2,4-5H3
InChIKeyDCEBHCINFBDSOF-UHFFFAOYSA-N
XLogP1.59
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methylidene-3-(4-methyl-1-nitropentyl)butanedioate?
The IUPAC name of dimethyl 2-methylidene-3-(4-methyl-1-nitropentyl)butanedioate (CID 101497483) is dimethyl 2-methylidene-3-(4-methyl-1-nitropentyl)butanedioate.
What is the SMILES notation for dimethyl 2-methylidene-3-(4-methyl-1-nitropentyl)butanedioate?
The canonical SMILES for dimethyl 2-methylidene-3-(4-methyl-1-nitropentyl)butanedioate is C=C(C(=O)OC)C(C(=O)OC)C(CCC(C)C)[N+](=O)[O-].
What is the InChIKey of dimethyl 2-methylidene-3-(4-methyl-1-nitropentyl)butanedioate?
The InChIKey is DCEBHCINFBDSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6/c1-8(2)6-7-10(14(17)18)11(13(16)20-5)9(3)12(15)19-4/h8,10-11H,3,6-7H2,1-2,4-5H3.
What are the key properties of dimethyl 2-methylidene-3-(4-methyl-1-nitropentyl)butanedioate?
dimethyl 2-methylidene-3-(4-methyl-1-nitropentyl)butanedioate has a molecular weight of 287.31 g/mol, XLogP of 1.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methylidene-3-(4-methyl-1-nitropentyl)butanedioate is sourced from PubChem (CID 101497483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).