ethyl (E)-2-[(E)-prop-1-enyl]tetradec-2-en-13-ynoate

C19H30O2 — CID 134982853

IUPACethyl (E)-2-[(E)-prop-1-enyl]tetradec-2-en-13-ynoate
SMILESC#CCCCCCCCCC/C=C(\C=C\C)C(=O)OCC
InChIInChI=1S/C19H30O2/c1-4-7-8-9-10-11-12-13-14-15-17-18(16-5-2)19(20)21-6-3/h1,5,16-17H,6-15H2,2-3H3/b16-5+,18-17+
InChIKeyKAMBCNLUFFXAAD-ZLXDODNCSA-N
MW290.45 g/mol
LogP5.20
Rot. Bonds12

About ethyl (E)-2-[(E)-prop-1-enyl]tetradec-2-en-13-ynoate

ethyl (E)-2-[(E)-prop-1-enyl]tetradec-2-en-13-ynoate (PubChem CID 134982853) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is ethyl (E)-2-[(E)-prop-1-enyl]tetradec-2-en-13-ynoate.

Molecular Properties

Compound Nameethyl (E)-2-[(E)-prop-1-enyl]tetradec-2-en-13-ynoate
PubChem CID134982853
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Nameethyl (E)-2-[(E)-prop-1-enyl]tetradec-2-en-13-ynoate
SMILESC#CCCCCCCCCC/C=C(\C=C\C)C(=O)OCC
InChIInChI=1S/C19H30O2/c1-4-7-8-9-10-11-12-13-14-15-17-18(16-5-2)19(20)21-6-3/h1,5,16-17H,6-15H2,2-3H3/b16-5+,18-17+
InChIKeyKAMBCNLUFFXAAD-ZLXDODNCSA-N
XLogP5.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(E)-prop-1-enyl]tetradec-2-en-13-ynoate?
The IUPAC name of ethyl (E)-2-[(E)-prop-1-enyl]tetradec-2-en-13-ynoate (CID 134982853) is ethyl (E)-2-[(E)-prop-1-enyl]tetradec-2-en-13-ynoate.
What is the SMILES notation for ethyl (E)-2-[(E)-prop-1-enyl]tetradec-2-en-13-ynoate?
The canonical SMILES for ethyl (E)-2-[(E)-prop-1-enyl]tetradec-2-en-13-ynoate is C#CCCCCCCCCC/C=C(\C=C\C)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-[(E)-prop-1-enyl]tetradec-2-en-13-ynoate?
The InChIKey is KAMBCNLUFFXAAD-ZLXDODNCSA-N. The full InChI is InChI=1S/C19H30O2/c1-4-7-8-9-10-11-12-13-14-15-17-18(16-5-2)19(20)21-6-3/h1,5,16-17H,6-15H2,2-3H3/b16-5+,18-17+.
What are the key properties of ethyl (E)-2-[(E)-prop-1-enyl]tetradec-2-en-13-ynoate?
ethyl (E)-2-[(E)-prop-1-enyl]tetradec-2-en-13-ynoate has a molecular weight of 290.45 g/mol, XLogP of 5.20, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(E)-prop-1-enyl]tetradec-2-en-13-ynoate is sourced from PubChem (CID 134982853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).