phenyl 2-ethyl-4-hydroxypentanoate

C13H18O3 — CID 174662831

IUPACphenyl 2-ethyl-4-hydroxypentanoate
SMILESCCC(CC(C)O)C(=O)Oc1ccccc1
InChIInChI=1S/C13H18O3/c1-3-11(9-10(2)14)13(15)16-12-7-5-4-6-8-12/h4-8,10-11,14H,3,9H2,1-2H3
InChIKeyBXVMNMUACYAJJC-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.39
Rot. Bonds5

About phenyl 2-ethyl-4-hydroxypentanoate

phenyl 2-ethyl-4-hydroxypentanoate (PubChem CID 174662831) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is phenyl 2-ethyl-4-hydroxypentanoate.

Molecular Properties

Compound Namephenyl 2-ethyl-4-hydroxypentanoate
PubChem CID174662831
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namephenyl 2-ethyl-4-hydroxypentanoate
SMILESCCC(CC(C)O)C(=O)Oc1ccccc1
InChIInChI=1S/C13H18O3/c1-3-11(9-10(2)14)13(15)16-12-7-5-4-6-8-12/h4-8,10-11,14H,3,9H2,1-2H3
InChIKeyBXVMNMUACYAJJC-UHFFFAOYSA-N
XLogP2.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-(aminomethyl)butanoate
CID 174556274
phenyl 2-ethylhexanoate
CID 11106897
phenyl 2-ethylpent-4-enoate
CID 86014325
phenyl 2-ethyloctanoate
CID 54211656
phenyl 2-methylbutanoate;trimethylalumane
CID 155613755
phenyl 3-bromo-2-methylpentanoate
CID 151877652
phenyl 2-hydroxy-3-methylbutanoate
CID 21199267
phenyl 2-hydroxypentanoate
CID 141237122
phenyl 3-hydroxybutanoate
CID 15128113
acetic acid;1-phenoxypropan-2-ol
CID 68567525
phenyl 3-amino-2-hydroxybutanoate
CID 174562761
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110

Frequently Asked Questions

What is the IUPAC name of phenyl 2-ethyl-4-hydroxypentanoate?
The IUPAC name of phenyl 2-ethyl-4-hydroxypentanoate (CID 174662831) is phenyl 2-ethyl-4-hydroxypentanoate.
What is the SMILES notation for phenyl 2-ethyl-4-hydroxypentanoate?
The canonical SMILES for phenyl 2-ethyl-4-hydroxypentanoate is CCC(CC(C)O)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-ethyl-4-hydroxypentanoate?
The InChIKey is BXVMNMUACYAJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-11(9-10(2)14)13(15)16-12-7-5-4-6-8-12/h4-8,10-11,14H,3,9H2,1-2H3.
What are the key properties of phenyl 2-ethyl-4-hydroxypentanoate?
phenyl 2-ethyl-4-hydroxypentanoate has a molecular weight of 222.28 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-ethyl-4-hydroxypentanoate is sourced from PubChem (CID 174662831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).