tridec-2-ynyl (E)-hept-2-enoate

C20H34O2 — CID 91704693

IUPACtridec-2-ynyl (E)-hept-2-enoate
SMILESCCCC/C=C/C(=O)OCC#CCCCCCCCCCC
InChIInChI=1S/C20H34O2/c1-3-5-7-9-10-11-12-13-14-15-17-19-22-20(21)18-16-8-6-4-2/h16,18H,3-14,19H2,1-2H3/b18-16+
InChIKeyYNIDCNRJHZEQKP-FBMGVBCBSA-N
MW306.49 g/mol
LogP5.81
Rot. Bonds13

About tridec-2-ynyl (E)-hept-2-enoate

tridec-2-ynyl (E)-hept-2-enoate (PubChem CID 91704693) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is tridec-2-ynyl (E)-hept-2-enoate.

Molecular Properties

Compound Nametridec-2-ynyl (E)-hept-2-enoate
PubChem CID91704693
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Nametridec-2-ynyl (E)-hept-2-enoate
SMILESCCCC/C=C/C(=O)OCC#CCCCCCCCCCC
InChIInChI=1S/C20H34O2/c1-3-5-7-9-10-11-12-13-14-15-17-19-22-20(21)18-16-8-6-4-2/h16,18H,3-14,19H2,1-2H3/b18-16+
InChIKeyYNIDCNRJHZEQKP-FBMGVBCBSA-N
XLogP5.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.81
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tridec-2-ynyl (E)-hept-2-enoate?
The IUPAC name of tridec-2-ynyl (E)-hept-2-enoate (CID 91704693) is tridec-2-ynyl (E)-hept-2-enoate.
What is the SMILES notation for tridec-2-ynyl (E)-hept-2-enoate?
The canonical SMILES for tridec-2-ynyl (E)-hept-2-enoate is CCCC/C=C/C(=O)OCC#CCCCCCCCCCC.
What is the InChIKey of tridec-2-ynyl (E)-hept-2-enoate?
The InChIKey is YNIDCNRJHZEQKP-FBMGVBCBSA-N. The full InChI is InChI=1S/C20H34O2/c1-3-5-7-9-10-11-12-13-14-15-17-19-22-20(21)18-16-8-6-4-2/h16,18H,3-14,19H2,1-2H3/b18-16+.
What are the key properties of tridec-2-ynyl (E)-hept-2-enoate?
tridec-2-ynyl (E)-hept-2-enoate has a molecular weight of 306.49 g/mol, XLogP of 5.81, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridec-2-ynyl (E)-hept-2-enoate is sourced from PubChem (CID 91704693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).