dimethyl (2Z)-2-[2-(3,3-dimethylbutylamino)-2-oxoethylidene]butanedioate

C14H23NO5 — CID 88860049

IUPACdimethyl (2Z)-2-[2-(3,3-dimethylbutylamino)-2-oxoethylidene]butanedioate
SMILESCOC(=O)C/C(=C/C(=O)NCCC(C)(C)C)C(=O)OC
InChIInChI=1S/C14H23NO5/c1-14(2,3)6-7-15-11(16)8-10(13(18)20-5)9-12(17)19-4/h8H,6-7,9H2,1-5H3,(H,15,16)/b10-8-
InChIKeyWMTMNXNUWVGEPA-NTMALXAHSA-N
MW285.34 g/mol
LogP1.20
Rot. Bonds6

About dimethyl (2Z)-2-[2-(3,3-dimethylbutylamino)-2-oxoethylidene]butanedioate

dimethyl (2Z)-2-[2-(3,3-dimethylbutylamino)-2-oxoethylidene]butanedioate (PubChem CID 88860049) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is dimethyl (2Z)-2-[2-(3,3-dimethylbutylamino)-2-oxoethylidene]butanedioate.

Molecular Properties

Compound Namedimethyl (2Z)-2-[2-(3,3-dimethylbutylamino)-2-oxoethylidene]butanedioate
PubChem CID88860049
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Namedimethyl (2Z)-2-[2-(3,3-dimethylbutylamino)-2-oxoethylidene]butanedioate
SMILESCOC(=O)C/C(=C/C(=O)NCCC(C)(C)C)C(=O)OC
InChIInChI=1S/C14H23NO5/c1-14(2,3)6-7-15-11(16)8-10(13(18)20-5)9-12(17)19-4/h8H,6-7,9H2,1-5H3,(H,15,16)/b10-8-
InChIKeyWMTMNXNUWVGEPA-NTMALXAHSA-N
XLogP1.20
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2Z)-2-[2-(3,3-dimethylbutylamino)-2-oxoethylidene]butanedioate?
The IUPAC name of dimethyl (2Z)-2-[2-(3,3-dimethylbutylamino)-2-oxoethylidene]butanedioate (CID 88860049) is dimethyl (2Z)-2-[2-(3,3-dimethylbutylamino)-2-oxoethylidene]butanedioate.
What is the SMILES notation for dimethyl (2Z)-2-[2-(3,3-dimethylbutylamino)-2-oxoethylidene]butanedioate?
The canonical SMILES for dimethyl (2Z)-2-[2-(3,3-dimethylbutylamino)-2-oxoethylidene]butanedioate is COC(=O)C/C(=C/C(=O)NCCC(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl (2Z)-2-[2-(3,3-dimethylbutylamino)-2-oxoethylidene]butanedioate?
The InChIKey is WMTMNXNUWVGEPA-NTMALXAHSA-N. The full InChI is InChI=1S/C14H23NO5/c1-14(2,3)6-7-15-11(16)8-10(13(18)20-5)9-12(17)19-4/h8H,6-7,9H2,1-5H3,(H,15,16)/b10-8-.
What are the key properties of dimethyl (2Z)-2-[2-(3,3-dimethylbutylamino)-2-oxoethylidene]butanedioate?
dimethyl (2Z)-2-[2-(3,3-dimethylbutylamino)-2-oxoethylidene]butanedioate has a molecular weight of 285.34 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2Z)-2-[2-(3,3-dimethylbutylamino)-2-oxoethylidene]butanedioate is sourced from PubChem (CID 88860049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).