phenyl heptadec-3-enoate

C23H36O2 — CID 54292851

IUPACphenyl heptadec-3-enoate
SMILESCCCCCCCCCCCCCC=CCC(=O)Oc1ccccc1
InChIInChI=1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(24)25-22-19-16-15-17-20-22/h14-20H,2-13,21H2,1H3
InChIKeyRYSIDTWRBAZZOI-UHFFFAOYSA-N
MW344.54 g/mol
LogP7.24
Rot. Bonds15

About phenyl heptadec-3-enoate

phenyl heptadec-3-enoate (PubChem CID 54292851) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is phenyl heptadec-3-enoate.

Molecular Properties

Compound Namephenyl heptadec-3-enoate
PubChem CID54292851
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Namephenyl heptadec-3-enoate
SMILESCCCCCCCCCCCCCC=CCC(=O)Oc1ccccc1
InChIInChI=1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(24)25-22-19-16-15-17-20-22/h14-20H,2-13,21H2,1H3
InChIKeyRYSIDTWRBAZZOI-UHFFFAOYSA-N
XLogP7.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl docos-2-enoate
CID 54459055
phenyl (E)-triacont-2-enoate
CID 23321595
phenoxycarbonyl (9Z,12Z)-octadeca-9,12-dienoate
CID 174880378
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503
diphenyl 2-dodec-1-enylbutanedioate;mercury
CID 174604431
[hydroxy(phenoxy)phosphoryl] octadec-9-enoate
CID 67107887

Frequently Asked Questions

What is the IUPAC name of phenyl heptadec-3-enoate?
The IUPAC name of phenyl heptadec-3-enoate (CID 54292851) is phenyl heptadec-3-enoate.
What is the SMILES notation for phenyl heptadec-3-enoate?
The canonical SMILES for phenyl heptadec-3-enoate is CCCCCCCCCCCCCC=CCC(=O)Oc1ccccc1.
What is the InChIKey of phenyl heptadec-3-enoate?
The InChIKey is RYSIDTWRBAZZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(24)25-22-19-16-15-17-20-22/h14-20H,2-13,21H2,1H3.
What are the key properties of phenyl heptadec-3-enoate?
phenyl heptadec-3-enoate has a molecular weight of 344.54 g/mol, XLogP of 7.24, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl heptadec-3-enoate is sourced from PubChem (CID 54292851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).