dimethyl (2E,3E)-2-(dimethylaminomethylidene)-3-(2-oxopentylidene)butanedioate

C14H21NO5 — CID 135072895

IUPACdimethyl (2E,3E)-2-(dimethylaminomethylidene)-3-(2-oxopentylidene)butanedioate
SMILESCCCC(=O)/C=C(C(=O)OC)\C(=C/N(C)C)C(=O)OC
InChIInChI=1S/C14H21NO5/c1-6-7-10(16)8-11(13(17)19-4)12(9-15(2)3)14(18)20-5/h8-9H,6-7H2,1-5H3/b11-8+,12-9+
InChIKeyCRUFDACEQQONJN-HZOWPXDZSA-N
MW283.32 g/mol
LogP1.07
Rot. Bonds7

About dimethyl (2E,3E)-2-(dimethylaminomethylidene)-3-(2-oxopentylidene)butanedioate

dimethyl (2E,3E)-2-(dimethylaminomethylidene)-3-(2-oxopentylidene)butanedioate (PubChem CID 135072895) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is dimethyl (2E,3E)-2-(dimethylaminomethylidene)-3-(2-oxopentylidene)butanedioate.

Molecular Properties

Compound Namedimethyl (2E,3E)-2-(dimethylaminomethylidene)-3-(2-oxopentylidene)butanedioate
PubChem CID135072895
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Namedimethyl (2E,3E)-2-(dimethylaminomethylidene)-3-(2-oxopentylidene)butanedioate
SMILESCCCC(=O)/C=C(C(=O)OC)\C(=C/N(C)C)C(=O)OC
InChIInChI=1S/C14H21NO5/c1-6-7-10(16)8-11(13(17)19-4)12(9-15(2)3)14(18)20-5/h8-9H,6-7H2,1-5H3/b11-8+,12-9+
InChIKeyCRUFDACEQQONJN-HZOWPXDZSA-N
XLogP1.07
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(dimethylaminomethylidene)-3-oxobutanoate
CID 53395488
(Z)-5-(dimethylamino)-4-methoxycarbonyl-3-oxopent-4-enoic acid
CID 175545207
methyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
CID 75481592
dimethyl (2Z,5Z)-2,5-bis(dimethylaminomethylidene)hexanedioate
CID 177404610
methyl 2-(dimethylaminomethylidene)-5-methyl-3-oxohexanoate
CID 76640640
methyl (2Z)-2-(dimethylaminomethylidene)butanoate
CID 118430664
methyl (2Z)-2-(dimethylaminomethylidene)-5,5-difluoro-4-methyl-3-oxoheptanoate
CID 174615766
methyl (3Z)-3-(dimethylaminomethylidene)-5-methyl-2,4-dioxohexanoate
CID 168980029
CID 135071785
CID 135071785
dimethyl 2,3-dipropylbut-2-enedioate
CID 86118404
CID 156594935
CID 156594935
dimethyl 3,4-dipropylhexa-2,4-dienedioate
CID 606910

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E,3E)-2-(dimethylaminomethylidene)-3-(2-oxopentylidene)butanedioate?
The IUPAC name of dimethyl (2E,3E)-2-(dimethylaminomethylidene)-3-(2-oxopentylidene)butanedioate (CID 135072895) is dimethyl (2E,3E)-2-(dimethylaminomethylidene)-3-(2-oxopentylidene)butanedioate.
What is the SMILES notation for dimethyl (2E,3E)-2-(dimethylaminomethylidene)-3-(2-oxopentylidene)butanedioate?
The canonical SMILES for dimethyl (2E,3E)-2-(dimethylaminomethylidene)-3-(2-oxopentylidene)butanedioate is CCCC(=O)/C=C(C(=O)OC)\C(=C/N(C)C)C(=O)OC.
What is the InChIKey of dimethyl (2E,3E)-2-(dimethylaminomethylidene)-3-(2-oxopentylidene)butanedioate?
The InChIKey is CRUFDACEQQONJN-HZOWPXDZSA-N. The full InChI is InChI=1S/C14H21NO5/c1-6-7-10(16)8-11(13(17)19-4)12(9-15(2)3)14(18)20-5/h8-9H,6-7H2,1-5H3/b11-8+,12-9+.
What are the key properties of dimethyl (2E,3E)-2-(dimethylaminomethylidene)-3-(2-oxopentylidene)butanedioate?
dimethyl (2E,3E)-2-(dimethylaminomethylidene)-3-(2-oxopentylidene)butanedioate has a molecular weight of 283.32 g/mol, XLogP of 1.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E,3E)-2-(dimethylaminomethylidene)-3-(2-oxopentylidene)butanedioate is sourced from PubChem (CID 135072895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).