phenyl 2-ethyl-3-hydroxyheptanoate

C15H22O3 — CID 10106163

IUPACphenyl 2-ethyl-3-hydroxyheptanoate
SMILESCCCCC(O)C(CC)C(=O)Oc1ccccc1
InChIInChI=1S/C15H22O3/c1-3-5-11-14(16)13(4-2)15(17)18-12-9-7-6-8-10-12/h6-10,13-14,16H,3-5,11H2,1-2H3
InChIKeyRPYLBQQVBVHVCZ-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.17
Rot. Bonds7

About phenyl 2-ethyl-3-hydroxyheptanoate

phenyl 2-ethyl-3-hydroxyheptanoate (PubChem CID 10106163) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is phenyl 2-ethyl-3-hydroxyheptanoate.

Molecular Properties

Compound Namephenyl 2-ethyl-3-hydroxyheptanoate
PubChem CID10106163
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namephenyl 2-ethyl-3-hydroxyheptanoate
SMILESCCCCC(O)C(CC)C(=O)Oc1ccccc1
InChIInChI=1S/C15H22O3/c1-3-5-11-14(16)13(4-2)15(17)18-12-9-7-6-8-10-12/h6-10,13-14,16H,3-5,11H2,1-2H3
InChIKeyRPYLBQQVBVHVCZ-UHFFFAOYSA-N
XLogP3.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.17
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-ethylhexanoate
CID 11106897
phenyl 2-tert-butylhexanoate
CID 67352246
phenyl 2-ethoxyhexanoate
CID 174752076
phenyl 2-ethyloctanoate
CID 54211656
phenyl 2-hydroxypentanoate
CID 141237122
phenyl 3-hydroxyheptanoate
CID 174418768
phenyl 4-hydroxyoctanoate
CID 174869154
2-phenoxycarbonylpentanoic acid
CID 54073131
3-hydroxy-2-phenylperoxyheptanoic acid
CID 151945087
phenyl 2-butan-2-yl-4,4-dimethylpentanoate
CID 123763642
phenyl 2-(aminomethyl)butanoate
CID 174556274
phenyl 2-ethyl-4-hydroxypentanoate
CID 174662831

Frequently Asked Questions

What is the IUPAC name of phenyl 2-ethyl-3-hydroxyheptanoate?
The IUPAC name of phenyl 2-ethyl-3-hydroxyheptanoate (CID 10106163) is phenyl 2-ethyl-3-hydroxyheptanoate.
What is the SMILES notation for phenyl 2-ethyl-3-hydroxyheptanoate?
The canonical SMILES for phenyl 2-ethyl-3-hydroxyheptanoate is CCCCC(O)C(CC)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-ethyl-3-hydroxyheptanoate?
The InChIKey is RPYLBQQVBVHVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-5-11-14(16)13(4-2)15(17)18-12-9-7-6-8-10-12/h6-10,13-14,16H,3-5,11H2,1-2H3.
What are the key properties of phenyl 2-ethyl-3-hydroxyheptanoate?
phenyl 2-ethyl-3-hydroxyheptanoate has a molecular weight of 250.34 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-ethyl-3-hydroxyheptanoate is sourced from PubChem (CID 10106163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).