tridecyl prop-2-enoate

C16H30O2 — CID 18316

IUPACtridecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-16(17)4-2/h4H,2-3,5-15H2,1H3
InChIKeyXOALFFJGWSCQEO-UHFFFAOYSA-N
MW254.41 g/mol
LogP5.03
Rot. Bonds13

About tridecyl prop-2-enoate

tridecyl prop-2-enoate (PubChem CID 18316) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is tridecyl prop-2-enoate.

Molecular Properties

Compound Nametridecyl prop-2-enoate
PubChem CID18316
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Nametridecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-16(17)4-2/h4H,2-3,5-15H2,1H3
InChIKeyXOALFFJGWSCQEO-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.41
LogP ≤ 55.03
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'}

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Frequently Asked Questions

What is the IUPAC name of tridecyl prop-2-enoate?
The IUPAC name of tridecyl prop-2-enoate (CID 18316) is tridecyl prop-2-enoate.
What is the SMILES notation for tridecyl prop-2-enoate?
The canonical SMILES for tridecyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCCC.
What is the InChIKey of tridecyl prop-2-enoate?
The InChIKey is XOALFFJGWSCQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-16(17)4-2/h4H,2-3,5-15H2,1H3.
What are the key properties of tridecyl prop-2-enoate?
tridecyl prop-2-enoate has a molecular weight of 254.41 g/mol, XLogP of 5.03, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl prop-2-enoate is sourced from PubChem (CID 18316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).