phenyl 3-ethylpentadecanoate

C23H38O2 — CID 70007424

IUPACphenyl 3-ethylpentadecanoate
SMILESCCCCCCCCCCCCC(CC)CC(=O)Oc1ccccc1
InChIInChI=1S/C23H38O2/c1-3-5-6-7-8-9-10-11-12-14-17-21(4-2)20-23(24)25-22-18-15-13-16-19-22/h13,15-16,18-19,21H,3-12,14,17,20H2,1-2H3
InChIKeyBOKDLCGDTALYJL-UHFFFAOYSA-N
MW346.55 g/mol
LogP7.32
Rot. Bonds15

About phenyl 3-ethylpentadecanoate

phenyl 3-ethylpentadecanoate (PubChem CID 70007424) has the molecular formula C23H38O2 and a molecular weight of 346.55 g/mol. Its IUPAC name is phenyl 3-ethylpentadecanoate.

Molecular Properties

Compound Namephenyl 3-ethylpentadecanoate
PubChem CID70007424
Molecular FormulaC23H38O2
Molecular Weight346.55 g/mol
Exact Mass346.29
IUPAC Namephenyl 3-ethylpentadecanoate
SMILESCCCCCCCCCCCCC(CC)CC(=O)Oc1ccccc1
InChIInChI=1S/C23H38O2/c1-3-5-6-7-8-9-10-11-12-14-17-21(4-2)20-23(24)25-22-18-15-13-16-19-22/h13,15-16,18-19,21H,3-12,14,17,20H2,1-2H3
InChIKeyBOKDLCGDTALYJL-UHFFFAOYSA-N
XLogP7.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.55
LogP ≤ 57.32
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'}

Analyze phenyl 3-ethylpentadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl 4-hexyldodecanoate
CID 130176668
phenyl 3-methylundecanoate
CID 175110466
phenyl 3-hydroxyheptanoate
CID 174418768
(4-methylsulfonylphenyl) 3-ethylheptanoate
CID 89339145
phenyl dopentacontanoate
CID 139682818
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl triacontanoate
CID 54018873
phenyl 2-ethyloctanoate
CID 54211656
(2-octanoyloxyphenyl) 7-ethylnonanoate
CID 90024672
[2-(3-ethylpentanoyloxy)phenyl] octanoate
CID 90024392

Frequently Asked Questions

What is the IUPAC name of phenyl 3-ethylpentadecanoate?
The IUPAC name of phenyl 3-ethylpentadecanoate (CID 70007424) is phenyl 3-ethylpentadecanoate.
What is the SMILES notation for phenyl 3-ethylpentadecanoate?
The canonical SMILES for phenyl 3-ethylpentadecanoate is CCCCCCCCCCCCC(CC)CC(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3-ethylpentadecanoate?
The InChIKey is BOKDLCGDTALYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2/c1-3-5-6-7-8-9-10-11-12-14-17-21(4-2)20-23(24)25-22-18-15-13-16-19-22/h13,15-16,18-19,21H,3-12,14,17,20H2,1-2H3.
What are the key properties of phenyl 3-ethylpentadecanoate?
phenyl 3-ethylpentadecanoate has a molecular weight of 346.55 g/mol, XLogP of 7.32, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-ethylpentadecanoate is sourced from PubChem (CID 70007424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).