phenyl 2-ethylhexanoate

C14H20O2 — CID 11106897

IUPACphenyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1ccccc1
InChIInChI=1S/C14H20O2/c1-3-5-9-12(4-2)14(15)16-13-10-7-6-8-11-13/h6-8,10-12H,3-5,9H2,1-2H3
InChIKeyHUIWSKQHNYPORT-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.81
Rot. Bonds6

About phenyl 2-ethylhexanoate

phenyl 2-ethylhexanoate (PubChem CID 11106897) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is phenyl 2-ethylhexanoate.

Molecular Properties

Compound Namephenyl 2-ethylhexanoate
PubChem CID11106897
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Namephenyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1ccccc1
InChIInChI=1S/C14H20O2/c1-3-5-9-12(4-2)14(15)16-13-10-7-6-8-11-13/h6-8,10-12H,3-5,9H2,1-2H3
InChIKeyHUIWSKQHNYPORT-UHFFFAOYSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.81
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 2-ethyloctanoate
CID 54211656
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
phenyl 2-(aminomethyl)butanoate
CID 174556274
phenyl 2-ethyl-3-hydroxyheptanoate
CID 10106163
phenyl 2-tert-butylhexanoate
CID 67352246
(4-cyanophenyl) 2-ethylhexanoate
CID 11086042
(4-hydroxyphenyl) 2-ethyltetradecanoate
CID 57022734
(4-nitrophenyl) 2-ethylhexanoate
CID 86186278
(4-phenylphenyl) 2-hexyldecanoate
CID 135345498
phenyl 2-ethoxyhexanoate
CID 174752076
benzyl 2-ethylhexanoate;hydrochloride
CID 141200166
[10-(2-ethylhexanoyloxy)-2,3-dimethylanthracen-9-yl] 2-ethylhexanoate
CID 135239799

Frequently Asked Questions

What is the IUPAC name of phenyl 2-ethylhexanoate?
The IUPAC name of phenyl 2-ethylhexanoate (CID 11106897) is phenyl 2-ethylhexanoate.
What is the SMILES notation for phenyl 2-ethylhexanoate?
The canonical SMILES for phenyl 2-ethylhexanoate is CCCCC(CC)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-ethylhexanoate?
The InChIKey is HUIWSKQHNYPORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-3-5-9-12(4-2)14(15)16-13-10-7-6-8-11-13/h6-8,10-12H,3-5,9H2,1-2H3.
What are the key properties of phenyl 2-ethylhexanoate?
phenyl 2-ethylhexanoate has a molecular weight of 220.31 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-ethylhexanoate is sourced from PubChem (CID 11106897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).