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

C19H33NO6 — CID 101497481

IUPACdimethyl 2-methylidene-3-(1-nitrododecyl)butanedioate
SMILESC=C(C(=O)OC)C(C(=O)OC)C(CCCCCCCCCCC)[N+](=O)[O-]
InChIInChI=1S/C19H33NO6/c1-5-6-7-8-9-10-11-12-13-14-16(20(23)24)17(19(22)26-4)15(2)18(21)25-3/h16-17H,2,5-14H2,1,3-4H3
InChIKeyDZGDMQIGJWXDDB-UHFFFAOYSA-N
MW371.47 g/mol
LogP4.07
Rot. Bonds15

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

dimethyl 2-methylidene-3-(1-nitrododecyl)butanedioate (PubChem CID 101497481) has the molecular formula C19H33NO6 and a molecular weight of 371.47 g/mol. Its IUPAC name is dimethyl 2-methylidene-3-(1-nitrododecyl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-methylidene-3-(1-nitrododecyl)butanedioate
PubChem CID101497481
Molecular FormulaC19H33NO6
Molecular Weight371.47 g/mol
Exact Mass371.23
IUPAC Namedimethyl 2-methylidene-3-(1-nitrododecyl)butanedioate
SMILESC=C(C(=O)OC)C(C(=O)OC)C(CCCCCCCCCCC)[N+](=O)[O-]
InChIInChI=1S/C19H33NO6/c1-5-6-7-8-9-10-11-12-13-14-16(20(23)24)17(19(22)26-4)15(2)18(21)25-3/h16-17H,2,5-14H2,1,3-4H3
InChIKeyDZGDMQIGJWXDDB-UHFFFAOYSA-N
XLogP4.07
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.07
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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methylidene-3-(1-nitrododecyl)butanedioate?
The IUPAC name of dimethyl 2-methylidene-3-(1-nitrododecyl)butanedioate (CID 101497481) is dimethyl 2-methylidene-3-(1-nitrododecyl)butanedioate.
What is the SMILES notation for dimethyl 2-methylidene-3-(1-nitrododecyl)butanedioate?
The canonical SMILES for dimethyl 2-methylidene-3-(1-nitrododecyl)butanedioate is C=C(C(=O)OC)C(C(=O)OC)C(CCCCCCCCCCC)[N+](=O)[O-].
What is the InChIKey of dimethyl 2-methylidene-3-(1-nitrododecyl)butanedioate?
The InChIKey is DZGDMQIGJWXDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO6/c1-5-6-7-8-9-10-11-12-13-14-16(20(23)24)17(19(22)26-4)15(2)18(21)25-3/h16-17H,2,5-14H2,1,3-4H3.
What are the key properties of dimethyl 2-methylidene-3-(1-nitrododecyl)butanedioate?
dimethyl 2-methylidene-3-(1-nitrododecyl)butanedioate has a molecular weight of 371.47 g/mol, XLogP of 4.07, 15 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-nitrododecyl)butanedioate is sourced from PubChem (CID 101497481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).