phenyl 3-(2-phenylethyl)hexanoate

C20H24O2 — CID 57078711

IUPACphenyl 3-(2-phenylethyl)hexanoate
SMILESCCCC(CCc1ccccc1)CC(=O)Oc1ccccc1
InChIInChI=1S/C20H24O2/c1-2-9-18(15-14-17-10-5-3-6-11-17)16-20(21)22-19-12-7-4-8-13-19/h3-8,10-13,18H,2,9,14-16H2,1H3
InChIKeyPETCQGBZHFXJQG-UHFFFAOYSA-N
MW296.41 g/mol
LogP5.03
Rot. Bonds8

About phenyl 3-(2-phenylethyl)hexanoate

phenyl 3-(2-phenylethyl)hexanoate (PubChem CID 57078711) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is phenyl 3-(2-phenylethyl)hexanoate.

Molecular Properties

Compound Namephenyl 3-(2-phenylethyl)hexanoate
PubChem CID57078711
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Namephenyl 3-(2-phenylethyl)hexanoate
SMILESCCCC(CCc1ccccc1)CC(=O)Oc1ccccc1
InChIInChI=1S/C20H24O2/c1-2-9-18(15-14-17-10-5-3-6-11-17)16-20(21)22-19-12-7-4-8-13-19/h3-8,10-13,18H,2,9,14-16H2,1H3
InChIKeyPETCQGBZHFXJQG-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.41
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl (3S)-3-hydroxyhexanoate
CID 15933496
ethyl 3-(2-phenylethyl)heptanoate
CID 102077330
methyl (3R)-3-(2-phenylethyl)decanoate
CID 102157695
phenyl 3-ethylpentadecanoate
CID 70007424
phenyl propanoate;3-phenylpropanoic acid
CID 157245638
phenyl propanoate
CID 161258381
phenyl 3-hydroxyheptanoate
CID 174418768
CID 161494205
CID 161494205
phenyl 3,5-dimethylheptanoate
CID 142632376
CID 70464798
CID 70464798
phenyl 3-hydroxybutanoate
CID 15128113
phenyl 3-methylundecanoate
CID 175110466

Frequently Asked Questions

What is the IUPAC name of phenyl 3-(2-phenylethyl)hexanoate?
The IUPAC name of phenyl 3-(2-phenylethyl)hexanoate (CID 57078711) is phenyl 3-(2-phenylethyl)hexanoate.
What is the SMILES notation for phenyl 3-(2-phenylethyl)hexanoate?
The canonical SMILES for phenyl 3-(2-phenylethyl)hexanoate is CCCC(CCc1ccccc1)CC(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3-(2-phenylethyl)hexanoate?
The InChIKey is PETCQGBZHFXJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2/c1-2-9-18(15-14-17-10-5-3-6-11-17)16-20(21)22-19-12-7-4-8-13-19/h3-8,10-13,18H,2,9,14-16H2,1H3.
What are the key properties of phenyl 3-(2-phenylethyl)hexanoate?
phenyl 3-(2-phenylethyl)hexanoate has a molecular weight of 296.41 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(2-phenylethyl)hexanoate is sourced from PubChem (CID 57078711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).