phenyl tridecanoate

C19H30O2 — CID 54389784

IUPACphenyl tridecanoate
SMILESCCCCCCCCCCCCC(=O)Oc1ccccc1
InChIInChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-10-14-17-19(20)21-18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3
InChIKeyVFUNYRVNKLGUBQ-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.90
Rot. Bonds12

About phenyl tridecanoate

phenyl tridecanoate (PubChem CID 54389784) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is phenyl tridecanoate.

Molecular Properties

Compound Namephenyl tridecanoate
PubChem CID54389784
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Namephenyl tridecanoate
SMILESCCCCCCCCCCCCC(=O)Oc1ccccc1
InChIInChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-10-14-17-19(20)21-18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3
InChIKeyVFUNYRVNKLGUBQ-UHFFFAOYSA-N
XLogP5.90
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 ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
diphenyl nonanedioate
CID 18428919
phenyl 5-methyliminooctadecanoate
CID 139895338
naphthalen-2-yl hexadecanoate;phenyl hexadecanoate
CID 157132352
dimethyl-octyl-(11-oxo-11-phenoxyundecyl)azanium chloride
CID 23432839
phenyl 5-ethyliminooctadecanoate
CID 139895366

Frequently Asked Questions

What is the IUPAC name of phenyl tridecanoate?
The IUPAC name of phenyl tridecanoate (CID 54389784) is phenyl tridecanoate.
What is the SMILES notation for phenyl tridecanoate?
The canonical SMILES for phenyl tridecanoate is CCCCCCCCCCCCC(=O)Oc1ccccc1.
What is the InChIKey of phenyl tridecanoate?
The InChIKey is VFUNYRVNKLGUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-10-14-17-19(20)21-18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3.
What are the key properties of phenyl tridecanoate?
phenyl tridecanoate has a molecular weight of 290.45 g/mol, XLogP of 5.90, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl tridecanoate is sourced from PubChem (CID 54389784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).