dimethyl 2-methylidene-3-(1-nitroundec-10-enyl)butanedioate

C18H29NO6 — CID 45112892

IUPACdimethyl 2-methylidene-3-(1-nitroundec-10-enyl)butanedioate
SMILESC=CCCCCCCCCC(C(C(=C)C(=O)OC)C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C18H29NO6/c1-5-6-7-8-9-10-11-12-13-15(19(22)23)16(18(21)25-4)14(2)17(20)24-3/h5,15-16H,1-2,6-13H2,3-4H3
InChIKeyRAAJHGDEUFUWMP-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.46
Rot. Bonds14

About dimethyl 2-methylidene-3-(1-nitroundec-10-enyl)butanedioate

dimethyl 2-methylidene-3-(1-nitroundec-10-enyl)butanedioate (PubChem CID 45112892) has the molecular formula C18H29NO6 and a molecular weight of 355.43 g/mol. Its IUPAC name is dimethyl 2-methylidene-3-(1-nitroundec-10-enyl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-methylidene-3-(1-nitroundec-10-enyl)butanedioate
PubChem CID45112892
Molecular FormulaC18H29NO6
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC Namedimethyl 2-methylidene-3-(1-nitroundec-10-enyl)butanedioate
SMILESC=CCCCCCCCCC(C(C(=C)C(=O)OC)C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C18H29NO6/c1-5-6-7-8-9-10-11-12-13-15(19(22)23)16(18(21)25-4)14(2)17(20)24-3/h5,15-16H,1-2,6-13H2,3-4H3
InChIKeyRAAJHGDEUFUWMP-UHFFFAOYSA-N
XLogP3.46
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.46
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methylidene-3-(1-nitroundec-10-enyl)butanedioate?
The IUPAC name of dimethyl 2-methylidene-3-(1-nitroundec-10-enyl)butanedioate (CID 45112892) is dimethyl 2-methylidene-3-(1-nitroundec-10-enyl)butanedioate.
What is the SMILES notation for dimethyl 2-methylidene-3-(1-nitroundec-10-enyl)butanedioate?
The canonical SMILES for dimethyl 2-methylidene-3-(1-nitroundec-10-enyl)butanedioate is C=CCCCCCCCCC(C(C(=C)C(=O)OC)C(=O)OC)[N+](=O)[O-].
What is the InChIKey of dimethyl 2-methylidene-3-(1-nitroundec-10-enyl)butanedioate?
The InChIKey is RAAJHGDEUFUWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO6/c1-5-6-7-8-9-10-11-12-13-15(19(22)23)16(18(21)25-4)14(2)17(20)24-3/h5,15-16H,1-2,6-13H2,3-4H3.
What are the key properties of dimethyl 2-methylidene-3-(1-nitroundec-10-enyl)butanedioate?
dimethyl 2-methylidene-3-(1-nitroundec-10-enyl)butanedioate has a molecular weight of 355.43 g/mol, XLogP of 3.46, 14 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-nitroundec-10-enyl)butanedioate is sourced from PubChem (CID 45112892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).