trimethyl (E)-2-ethylbut-3-ene-1,1,4-tricarboxylate

C12H18O6 — CID 134900407

IUPACtrimethyl (E)-2-ethylbut-3-ene-1,1,4-tricarboxylate
SMILESCCC(/C=C/C(=O)OC)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O6/c1-5-8(6-7-9(13)16-2)10(11(14)17-3)12(15)18-4/h6-8,10H,5H2,1-4H3/b7-6+
InChIKeyCFDWEWWDVZQOJD-VOTSOKGWSA-N
MW258.27 g/mol
LogP0.70
Rot. Bonds6

About trimethyl (E)-2-ethylbut-3-ene-1,1,4-tricarboxylate

trimethyl (E)-2-ethylbut-3-ene-1,1,4-tricarboxylate (PubChem CID 134900407) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is trimethyl (E)-2-ethylbut-3-ene-1,1,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (E)-2-ethylbut-3-ene-1,1,4-tricarboxylate
PubChem CID134900407
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Nametrimethyl (E)-2-ethylbut-3-ene-1,1,4-tricarboxylate
SMILESCCC(/C=C/C(=O)OC)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O6/c1-5-8(6-7-9(13)16-2)10(11(14)17-3)12(15)18-4/h6-8,10H,5H2,1-4H3/b7-6+
InChIKeyCFDWEWWDVZQOJD-VOTSOKGWSA-N
XLogP0.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

triethyl (3E)-3-butene-1,1,4-tricarboxylate
CID 12158192
4-O-ethyl 1-O,1-O-dimethyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 10776659
1-O,1-O-diethyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 10967156
trans-methyl (2S,3S)-1-acetyl-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 11022291
trimethyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 13156618
dimethyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopropane-1,1-dicarboxylate
CID 14044385
triethyl (E)-2,4-dimethylpent-4-ene-1,1,5-tricarboxylate
CID 15004391
dimethyl (E)-5-acetylhex-2-enedioate
CID 15780893
dimethyl 2-[(E)-hept-4-en-3-yl]propanedioate
CID 102122233
1-O,1-O-diethyl 5-O-methyl (E)-pent-4-ene-1,1,5-tricarboxylate
CID 102343717
CID 134898819
CID 134898819
dimethyl 2-[(E)-2-methylhex-4-en-3-yl]propanedioate
CID 134900553

Frequently Asked Questions

What is the IUPAC name of trimethyl (E)-2-ethylbut-3-ene-1,1,4-tricarboxylate?
The IUPAC name of trimethyl (E)-2-ethylbut-3-ene-1,1,4-tricarboxylate (CID 134900407) is trimethyl (E)-2-ethylbut-3-ene-1,1,4-tricarboxylate.
What is the SMILES notation for trimethyl (E)-2-ethylbut-3-ene-1,1,4-tricarboxylate?
The canonical SMILES for trimethyl (E)-2-ethylbut-3-ene-1,1,4-tricarboxylate is CCC(/C=C/C(=O)OC)C(C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl (E)-2-ethylbut-3-ene-1,1,4-tricarboxylate?
The InChIKey is CFDWEWWDVZQOJD-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H18O6/c1-5-8(6-7-9(13)16-2)10(11(14)17-3)12(15)18-4/h6-8,10H,5H2,1-4H3/b7-6+.
What are the key properties of trimethyl (E)-2-ethylbut-3-ene-1,1,4-tricarboxylate?
trimethyl (E)-2-ethylbut-3-ene-1,1,4-tricarboxylate has a molecular weight of 258.27 g/mol, XLogP of 0.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (E)-2-ethylbut-3-ene-1,1,4-tricarboxylate is sourced from PubChem (CID 134900407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).