phenyl 2-ethoxyhexanoate

C14H20O3 — CID 174752076

IUPACphenyl 2-ethoxyhexanoate
SMILESCCCCC(OCC)C(=O)Oc1ccccc1
InChIInChI=1S/C14H20O3/c1-3-5-11-13(16-4-2)14(15)17-12-9-7-6-8-10-12/h6-10,13H,3-5,11H2,1-2H3
InChIKeyCDFRYULKDPTVAH-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.19
Rot. Bonds7

About phenyl 2-ethoxyhexanoate

phenyl 2-ethoxyhexanoate (PubChem CID 174752076) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is phenyl 2-ethoxyhexanoate.

Molecular Properties

Compound Namephenyl 2-ethoxyhexanoate
PubChem CID174752076
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namephenyl 2-ethoxyhexanoate
SMILESCCCCC(OCC)C(=O)Oc1ccccc1
InChIInChI=1S/C14H20O3/c1-3-5-11-13(16-4-2)14(15)17-12-9-7-6-8-10-12/h6-10,13H,3-5,11H2,1-2H3
InChIKeyCDFRYULKDPTVAH-UHFFFAOYSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.19
H-Bond Donors ≤ 50
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
2-phenoxyethyl 2-ethoxynonanoate
CID 174802894
phenyl 2-ethyl-3-hydroxyheptanoate
CID 10106163
phenyl 2-tert-butylhexanoate
CID 67352246
(2R)-2-phenoxyhexanoic acid
CID 71401043
ethyl 2-phenoxydecanoate
CID 101000092
phenyl 2-ethyloctanoate
CID 54211656
phenyl 2-hydroxypentanoate
CID 141237122
2-phenoxycarbonylpentanoic acid
CID 54073131
phenyl 3-hydroxyheptanoate
CID 174418768
phenyl 4-hydroxyoctanoate
CID 174869154
ethyl 2-[10-(1-ethoxy-1-oxohexan-2-yl)oxyanthracen-9-yl]oxyhexanoate
CID 156779096

Frequently Asked Questions

What is the IUPAC name of phenyl 2-ethoxyhexanoate?
The IUPAC name of phenyl 2-ethoxyhexanoate (CID 174752076) is phenyl 2-ethoxyhexanoate.
What is the SMILES notation for phenyl 2-ethoxyhexanoate?
The canonical SMILES for phenyl 2-ethoxyhexanoate is CCCCC(OCC)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-ethoxyhexanoate?
The InChIKey is CDFRYULKDPTVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-5-11-13(16-4-2)14(15)17-12-9-7-6-8-10-12/h6-10,13H,3-5,11H2,1-2H3.
What are the key properties of phenyl 2-ethoxyhexanoate?
phenyl 2-ethoxyhexanoate has a molecular weight of 236.31 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-ethoxyhexanoate is sourced from PubChem (CID 174752076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).