dimethyl 3-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]pentanedioate

C13H21NO4 — CID 89299377

IUPACdimethyl 3-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]pentanedioate
SMILESCOC(=O)CC(=C/C(C)=C/N(C)C)CC(=O)OC
InChIInChI=1S/C13H21NO4/c1-10(9-14(2)3)6-11(7-12(15)17-4)8-13(16)18-5/h6,9H,7-8H2,1-5H3/b10-9+
InChIKeySKUIDLSBSLQHJR-MDZDMXLPSA-N
MW255.31 g/mol
LogP1.50
Rot. Bonds6

About dimethyl 3-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]pentanedioate

dimethyl 3-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]pentanedioate (PubChem CID 89299377) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is dimethyl 3-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]pentanedioate.

Molecular Properties

Compound Namedimethyl 3-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]pentanedioate
PubChem CID89299377
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namedimethyl 3-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]pentanedioate
SMILESCOC(=O)CC(=C/C(C)=C/N(C)C)CC(=O)OC
InChIInChI=1S/C13H21NO4/c1-10(9-14(2)3)6-11(7-12(15)17-4)8-13(16)18-5/h6,9H,7-8H2,1-5H3/b10-9+
InChIKeySKUIDLSBSLQHJR-MDZDMXLPSA-N
XLogP1.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 87726616
CID 87726616
dimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate;dimethyl 2-(2-methyl-3-oxopropyl)propanedioate
CID 160586240
CID 172760784
CID 172760784
dimethyl (2Z,5Z)-2,5-bis(dimethylaminomethylidene)hexanedioate
CID 177404610
dimethyl 3-(ethoxymethylidene)pentanedioate
CID 141473696
methyl 2-(dimethylaminomethylidene)-3-oxobutanoate
CID 53395488
2-cyano-5-(dimethylamino)-4-methylpenta-2,4-dienoic acid
CID 54185668
methyl (2Z)-2-(dimethylaminomethylidene)butanoate
CID 118430664
methyl 2-[4-[1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]acetate
CID 54335728
barium(2+);hydride;methyl 3-oxobutanoate
CID 173421403
acetic acid;3-methoxy-3-oxopropanoic acid
CID 162325440
methanol;bis(methyl 3-oxobutanoate);titanium
CID 87237560

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]pentanedioate?
The IUPAC name of dimethyl 3-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]pentanedioate (CID 89299377) is dimethyl 3-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]pentanedioate.
What is the SMILES notation for dimethyl 3-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]pentanedioate?
The canonical SMILES for dimethyl 3-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]pentanedioate is COC(=O)CC(=C/C(C)=C/N(C)C)CC(=O)OC.
What is the InChIKey of dimethyl 3-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]pentanedioate?
The InChIKey is SKUIDLSBSLQHJR-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H21NO4/c1-10(9-14(2)3)6-11(7-12(15)17-4)8-13(16)18-5/h6,9H,7-8H2,1-5H3/b10-9+.
What are the key properties of dimethyl 3-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]pentanedioate?
dimethyl 3-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]pentanedioate has a molecular weight of 255.31 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]pentanedioate is sourced from PubChem (CID 89299377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).