octyl 2-hydroxy-2-phenylpropanoate

C17H26O3 — CID 101372901

IUPACoctyl 2-hydroxy-2-phenylpropanoate
SMILESCCCCCCCCOC(=O)C(C)(O)c1ccccc1
InChIInChI=1S/C17H26O3/c1-3-4-5-6-7-11-14-20-16(18)17(2,19)15-12-9-8-10-13-15/h8-10,12-13,19H,3-7,11,14H2,1-2H3
InChIKeyANEXVQUINRTMSW-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.80
Rot. Bonds9

About octyl 2-hydroxy-2-phenylpropanoate

octyl 2-hydroxy-2-phenylpropanoate (PubChem CID 101372901) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is octyl 2-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Nameoctyl 2-hydroxy-2-phenylpropanoate
PubChem CID101372901
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameoctyl 2-hydroxy-2-phenylpropanoate
SMILESCCCCCCCCOC(=O)C(C)(O)c1ccccc1
InChIInChI=1S/C17H26O3/c1-3-4-5-6-7-11-14-20-16(18)17(2,19)15-12-9-8-10-13-15/h8-10,12-13,19H,3-7,11,14H2,1-2H3
InChIKeyANEXVQUINRTMSW-UHFFFAOYSA-N
XLogP3.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Oxybutynin Hydrochloride
CID 91505
Cyclandelate
CID 2893
Benactyzine
CID 9330
Chlorobenzilate
CID 10522
Chloropropylate
CID 22094
Oxybutynin
CID 4634
Mandelic Acid
CID 1292
Oxyphenonium Bromide
CID 5748
Benzilic acid
CID 6463
Bromopropylate
CID 28936
(S)-mandelic acid
CID 439616
Oxyphenonium
CID 5749

Frequently Asked Questions

What is the IUPAC name of octyl 2-hydroxy-2-phenylpropanoate?
The IUPAC name of octyl 2-hydroxy-2-phenylpropanoate (CID 101372901) is octyl 2-hydroxy-2-phenylpropanoate.
What is the SMILES notation for octyl 2-hydroxy-2-phenylpropanoate?
The canonical SMILES for octyl 2-hydroxy-2-phenylpropanoate is CCCCCCCCOC(=O)C(C)(O)c1ccccc1.
What is the InChIKey of octyl 2-hydroxy-2-phenylpropanoate?
The InChIKey is ANEXVQUINRTMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-4-5-6-7-11-14-20-16(18)17(2,19)15-12-9-8-10-13-15/h8-10,12-13,19H,3-7,11,14H2,1-2H3.
What are the key properties of octyl 2-hydroxy-2-phenylpropanoate?
octyl 2-hydroxy-2-phenylpropanoate has a molecular weight of 278.39 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 101372901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).