dimethyl 2-methylidene-3-(1-nitrooctyl)butanedioate

C15H25NO6 — CID 101497482

IUPACdimethyl 2-methylidene-3-(1-nitrooctyl)butanedioate
SMILESC=C(C(=O)OC)C(C(=O)OC)C(CCCCCCC)[N+](=O)[O-]
InChIInChI=1S/C15H25NO6/c1-5-6-7-8-9-10-12(16(19)20)13(15(18)22-4)11(2)14(17)21-3/h12-13H,2,5-10H2,1,3-4H3
InChIKeyLRMKLMQDIQWUJH-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.51
Rot. Bonds11

About dimethyl 2-methylidene-3-(1-nitrooctyl)butanedioate

dimethyl 2-methylidene-3-(1-nitrooctyl)butanedioate (PubChem CID 101497482) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is dimethyl 2-methylidene-3-(1-nitrooctyl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-methylidene-3-(1-nitrooctyl)butanedioate
PubChem CID101497482
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Namedimethyl 2-methylidene-3-(1-nitrooctyl)butanedioate
SMILESC=C(C(=O)OC)C(C(=O)OC)C(CCCCCCC)[N+](=O)[O-]
InChIInChI=1S/C15H25NO6/c1-5-6-7-8-9-10-12(16(19)20)13(15(18)22-4)11(2)14(17)21-3/h12-13H,2,5-10H2,1,3-4H3
InChIKeyLRMKLMQDIQWUJH-UHFFFAOYSA-N
XLogP2.51
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze dimethyl 2-methylidene-3-(1-nitrooctyl)butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methylidene-3-(1-nitrooctyl)butanedioate?
The IUPAC name of dimethyl 2-methylidene-3-(1-nitrooctyl)butanedioate (CID 101497482) is dimethyl 2-methylidene-3-(1-nitrooctyl)butanedioate.
What is the SMILES notation for dimethyl 2-methylidene-3-(1-nitrooctyl)butanedioate?
The canonical SMILES for dimethyl 2-methylidene-3-(1-nitrooctyl)butanedioate is C=C(C(=O)OC)C(C(=O)OC)C(CCCCCCC)[N+](=O)[O-].
What is the InChIKey of dimethyl 2-methylidene-3-(1-nitrooctyl)butanedioate?
The InChIKey is LRMKLMQDIQWUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO6/c1-5-6-7-8-9-10-12(16(19)20)13(15(18)22-4)11(2)14(17)21-3/h12-13H,2,5-10H2,1,3-4H3.
What are the key properties of dimethyl 2-methylidene-3-(1-nitrooctyl)butanedioate?
dimethyl 2-methylidene-3-(1-nitrooctyl)butanedioate has a molecular weight of 315.37 g/mol, XLogP of 2.51, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methylidene-3-(1-nitrooctyl)butanedioate is sourced from PubChem (CID 101497482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).