dimethyl 2-[(E)-6-oxoundec-4-en-2-ynyl]-2-prop-2-enylpropanedioate

C19H26O5 — CID 134837400

IUPACdimethyl 2-[(E)-6-oxoundec-4-en-2-ynyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(CC#C/C=C/C(=O)CCCCC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C19H26O5/c1-5-7-9-12-16(20)13-10-8-11-15-19(14-6-2,17(21)23-3)18(22)24-4/h6,10,13H,2,5,7,9,12,14-15H2,1,3-4H3/b13-10+
InChIKeyRZDXMLSGTDJMSW-JLHYYAGUSA-N
MW334.41 g/mol
LogP2.99
Rot. Bonds10

About dimethyl 2-[(E)-6-oxoundec-4-en-2-ynyl]-2-prop-2-enylpropanedioate

dimethyl 2-[(E)-6-oxoundec-4-en-2-ynyl]-2-prop-2-enylpropanedioate (PubChem CID 134837400) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is dimethyl 2-[(E)-6-oxoundec-4-en-2-ynyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-6-oxoundec-4-en-2-ynyl]-2-prop-2-enylpropanedioate
PubChem CID134837400
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Namedimethyl 2-[(E)-6-oxoundec-4-en-2-ynyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(CC#C/C=C/C(=O)CCCCC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C19H26O5/c1-5-7-9-12-16(20)13-10-8-11-15-19(14-6-2,17(21)23-3)18(22)24-4/h6,10,13H,2,5,7,9,12,14-15H2,1,3-4H3/b13-10+
InChIKeyRZDXMLSGTDJMSW-JLHYYAGUSA-N
XLogP2.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-6-oxoundec-4-en-2-ynyl]-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-[(E)-6-oxoundec-4-en-2-ynyl]-2-prop-2-enylpropanedioate (CID 134837400) is dimethyl 2-[(E)-6-oxoundec-4-en-2-ynyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-[(E)-6-oxoundec-4-en-2-ynyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-[(E)-6-oxoundec-4-en-2-ynyl]-2-prop-2-enylpropanedioate is C=CCC(CC#C/C=C/C(=O)CCCCC)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-6-oxoundec-4-en-2-ynyl]-2-prop-2-enylpropanedioate?
The InChIKey is RZDXMLSGTDJMSW-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H26O5/c1-5-7-9-12-16(20)13-10-8-11-15-19(14-6-2,17(21)23-3)18(22)24-4/h6,10,13H,2,5,7,9,12,14-15H2,1,3-4H3/b13-10+.
What are the key properties of dimethyl 2-[(E)-6-oxoundec-4-en-2-ynyl]-2-prop-2-enylpropanedioate?
dimethyl 2-[(E)-6-oxoundec-4-en-2-ynyl]-2-prop-2-enylpropanedioate has a molecular weight of 334.41 g/mol, XLogP of 2.99, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-6-oxoundec-4-en-2-ynyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 134837400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).