dimethyl 2-[(cyclohexylidenemethylamino)methylidene]propanedioate

C13H19NO4 — CID 11425294

IUPACdimethyl 2-[(cyclohexylidenemethylamino)methylidene]propanedioate
SMILESCOC(=O)C(=CNC=C1CCCCC1)C(=O)OC
InChIInChI=1S/C13H19NO4/c1-17-12(15)11(13(16)18-2)9-14-8-10-6-4-3-5-7-10/h8-9,14H,3-7H2,1-2H3
InChIKeyMHEKFVXMOKLRRV-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.65
Rot. Bonds4

About dimethyl 2-[(cyclohexylidenemethylamino)methylidene]propanedioate

dimethyl 2-[(cyclohexylidenemethylamino)methylidene]propanedioate (PubChem CID 11425294) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is dimethyl 2-[(cyclohexylidenemethylamino)methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(cyclohexylidenemethylamino)methylidene]propanedioate
PubChem CID11425294
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namedimethyl 2-[(cyclohexylidenemethylamino)methylidene]propanedioate
SMILESCOC(=O)C(=CNC=C1CCCCC1)C(=O)OC
InChIInChI=1S/C13H19NO4/c1-17-12(15)11(13(16)18-2)9-14-8-10-6-4-3-5-7-10/h8-9,14H,3-7H2,1-2H3
InChIKeyMHEKFVXMOKLRRV-UHFFFAOYSA-N
XLogP1.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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methyl 3-oxo-2-(piperidin-1-ylmethylidene)butanoate
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tert-butyl N-(cyclopentylidenemethyl)carbamate
CID 123797596
2-(cyclohexylidenemethylcarbamoylamino)acetic acid
CID 108912438
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2-[(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)amino]acetic acid
CID 151100628

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(cyclohexylidenemethylamino)methylidene]propanedioate?
The IUPAC name of dimethyl 2-[(cyclohexylidenemethylamino)methylidene]propanedioate (CID 11425294) is dimethyl 2-[(cyclohexylidenemethylamino)methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(cyclohexylidenemethylamino)methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(cyclohexylidenemethylamino)methylidene]propanedioate is COC(=O)C(=CNC=C1CCCCC1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(cyclohexylidenemethylamino)methylidene]propanedioate?
The InChIKey is MHEKFVXMOKLRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-17-12(15)11(13(16)18-2)9-14-8-10-6-4-3-5-7-10/h8-9,14H,3-7H2,1-2H3.
What are the key properties of dimethyl 2-[(cyclohexylidenemethylamino)methylidene]propanedioate?
dimethyl 2-[(cyclohexylidenemethylamino)methylidene]propanedioate has a molecular weight of 253.30 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(cyclohexylidenemethylamino)methylidene]propanedioate is sourced from PubChem (CID 11425294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).