dimethyl 2-(2-methylprop-2-enyl)-2-[(E)-6-oxoundec-4-en-2-ynyl]propanedioate

C20H28O5 — CID 134837401

IUPACdimethyl 2-(2-methylprop-2-enyl)-2-[(E)-6-oxoundec-4-en-2-ynyl]propanedioate
SMILESC=C(C)CC(CC#C/C=C/C(=O)CCCCC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H28O5/c1-6-7-9-12-17(21)13-10-8-11-14-20(15-16(2)3,18(22)24-4)19(23)25-5/h10,13H,2,6-7,9,12,14-15H2,1,3-5H3/b13-10+
InChIKeyWFEKUUYGCCBWCW-JLHYYAGUSA-N
MW348.44 g/mol
LogP3.38
Rot. Bonds10

About dimethyl 2-(2-methylprop-2-enyl)-2-[(E)-6-oxoundec-4-en-2-ynyl]propanedioate

dimethyl 2-(2-methylprop-2-enyl)-2-[(E)-6-oxoundec-4-en-2-ynyl]propanedioate (PubChem CID 134837401) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is dimethyl 2-(2-methylprop-2-enyl)-2-[(E)-6-oxoundec-4-en-2-ynyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-methylprop-2-enyl)-2-[(E)-6-oxoundec-4-en-2-ynyl]propanedioate
PubChem CID134837401
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Namedimethyl 2-(2-methylprop-2-enyl)-2-[(E)-6-oxoundec-4-en-2-ynyl]propanedioate
SMILESC=C(C)CC(CC#C/C=C/C(=O)CCCCC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H28O5/c1-6-7-9-12-17(21)13-10-8-11-14-20(15-16(2)3,18(22)24-4)19(23)25-5/h10,13H,2,6-7,9,12,14-15H2,1,3-5H3/b13-10+
InChIKeyWFEKUUYGCCBWCW-JLHYYAGUSA-N
XLogP3.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(E)-3,7-dimethyl-6-oxooct-2-enyl]-2-prop-2-ynylpropanedioate
CID 11957798
Methyl 1,3-dimethyl-2,5-dioxocyclohex-3-ene-1-carboxylate
CID 14482966
Dimethyl 2,4-dimethyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
CID 71573469
Triethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]but-3-yne-1,1,4-tricarboxylate
CID 71619342
Triethyl 1-[(4-oxocyclohex-2-en-1-yl)methyl]pent-4-yne-1,1,5-tricarboxylate
CID 71620363
Dimethyl 5-methyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
CID 102202447
Dimethyl 2-(cyclohexa-1,4-dien-1-ylmethyl)-2-prop-2-ynylpropanedioate
CID 102472787
dimethyl 2-[(E)-6-oxoundec-4-en-2-ynyl]-2-prop-2-enylpropanedioate
CID 134837400
Dimethyl 10-deuterio-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
CID 135029238
dimethyl 2-[(E)-3-methyl-6-oxohept-2-enyl]-2-prop-2-ynylpropanedioate
CID 135074627
Dimethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate
CID 138981743
Diethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate
CID 164668648

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-methylprop-2-enyl)-2-[(E)-6-oxoundec-4-en-2-ynyl]propanedioate?
The IUPAC name of dimethyl 2-(2-methylprop-2-enyl)-2-[(E)-6-oxoundec-4-en-2-ynyl]propanedioate (CID 134837401) is dimethyl 2-(2-methylprop-2-enyl)-2-[(E)-6-oxoundec-4-en-2-ynyl]propanedioate.
What is the SMILES notation for dimethyl 2-(2-methylprop-2-enyl)-2-[(E)-6-oxoundec-4-en-2-ynyl]propanedioate?
The canonical SMILES for dimethyl 2-(2-methylprop-2-enyl)-2-[(E)-6-oxoundec-4-en-2-ynyl]propanedioate is C=C(C)CC(CC#C/C=C/C(=O)CCCCC)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-methylprop-2-enyl)-2-[(E)-6-oxoundec-4-en-2-ynyl]propanedioate?
The InChIKey is WFEKUUYGCCBWCW-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H28O5/c1-6-7-9-12-17(21)13-10-8-11-14-20(15-16(2)3,18(22)24-4)19(23)25-5/h10,13H,2,6-7,9,12,14-15H2,1,3-5H3/b13-10+.
What are the key properties of dimethyl 2-(2-methylprop-2-enyl)-2-[(E)-6-oxoundec-4-en-2-ynyl]propanedioate?
dimethyl 2-(2-methylprop-2-enyl)-2-[(E)-6-oxoundec-4-en-2-ynyl]propanedioate has a molecular weight of 348.44 g/mol, XLogP of 3.38, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methylprop-2-enyl)-2-[(E)-6-oxoundec-4-en-2-ynyl]propanedioate is sourced from PubChem (CID 134837401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).