(2-ethoxyphenyl) hex-3-ynoate

C14H16O3 — CID 118039851

IUPAC(2-ethoxyphenyl) hex-3-ynoate
SMILESCCC#CCC(=O)Oc1ccccc1OCC
InChIInChI=1S/C14H16O3/c1-3-5-6-11-14(15)17-13-10-8-7-9-12(13)16-4-2/h7-10H,3-4,11H2,1-2H3
InChIKeyZZPRUVHRQMKZBO-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.79
Rot. Bonds4

About (2-ethoxyphenyl) hex-3-ynoate

(2-ethoxyphenyl) hex-3-ynoate (PubChem CID 118039851) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2-ethoxyphenyl) hex-3-ynoate.

Molecular Properties

Compound Name(2-ethoxyphenyl) hex-3-ynoate
PubChem CID118039851
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(2-ethoxyphenyl) hex-3-ynoate
SMILESCCC#CCC(=O)Oc1ccccc1OCC
InChIInChI=1S/C14H16O3/c1-3-5-6-11-14(15)17-13-10-8-7-9-12(13)16-4-2/h7-10H,3-4,11H2,1-2H3
InChIKeyZZPRUVHRQMKZBO-UHFFFAOYSA-N
XLogP2.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxyphenyl) 3-(2-ethoxyphenyl)propanoate
CID 176892707
(2-ethoxyphenyl) 2-methylbutanoate
CID 118040361
(2-ethoxyphenyl) 2-(4-phenylphenoxy)acetate
CID 19179210
(2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221084
2-(2-ethoxyphenoxy)propanoic acid
CID 16771653
(2-ethoxyphenyl) 4-propan-2-ylbenzoate
CID 1406532
(2-ethoxyphenyl) 4-ethoxybenzoate
CID 176892652
ethane;(2-ethoxyphenyl) 2-butan-2-ylbenzoate
CID 118039954
(3-ethoxy-2-propanoyloxyphenyl) propanoate
CID 90031987
1-ethoxy-2-phosphorosooxybenzene
CID 67079234
1-(2-ethoxyphenyl)-2-methylpropan-1-one
CID 62800406
propyl 2-(2-ethoxyphenoxy)acetate
CID 112724725

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl) hex-3-ynoate?
The IUPAC name of (2-ethoxyphenyl) hex-3-ynoate (CID 118039851) is (2-ethoxyphenyl) hex-3-ynoate.
What is the SMILES notation for (2-ethoxyphenyl) hex-3-ynoate?
The canonical SMILES for (2-ethoxyphenyl) hex-3-ynoate is CCC#CCC(=O)Oc1ccccc1OCC.
What is the InChIKey of (2-ethoxyphenyl) hex-3-ynoate?
The InChIKey is ZZPRUVHRQMKZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-3-5-6-11-14(15)17-13-10-8-7-9-12(13)16-4-2/h7-10H,3-4,11H2,1-2H3.
What are the key properties of (2-ethoxyphenyl) hex-3-ynoate?
(2-ethoxyphenyl) hex-3-ynoate has a molecular weight of 232.28 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl) hex-3-ynoate is sourced from PubChem (CID 118039851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).