5-O-but-3-yn-2-yl 1-O-(2-ethylphenyl) pentanedioate

C17H20O4 — CID 91707471

IUPAC5-O-but-3-yn-2-yl 1-O-(2-ethylphenyl) pentanedioate
SMILESC#CC(C)OC(=O)CCCC(=O)Oc1ccccc1CC
InChIInChI=1S/C17H20O4/c1-4-13(3)20-16(18)11-8-12-17(19)21-15-10-7-6-9-14(15)5-2/h1,6-7,9-10,13H,5,8,11-12H2,2-3H3
InChIKeyAGOFPOPNVOHVJK-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.89
Rot. Bonds7

About 5-O-but-3-yn-2-yl 1-O-(2-ethylphenyl) pentanedioate

5-O-but-3-yn-2-yl 1-O-(2-ethylphenyl) pentanedioate (PubChem CID 91707471) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 5-O-but-3-yn-2-yl 1-O-(2-ethylphenyl) pentanedioate.

Molecular Properties

Compound Name5-O-but-3-yn-2-yl 1-O-(2-ethylphenyl) pentanedioate
PubChem CID91707471
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name5-O-but-3-yn-2-yl 1-O-(2-ethylphenyl) pentanedioate
SMILESC#CC(C)OC(=O)CCCC(=O)Oc1ccccc1CC
InChIInChI=1S/C17H20O4/c1-4-13(3)20-16(18)11-8-12-17(19)21-15-10-7-6-9-14(15)5-2/h1,6-7,9-10,13H,5,8,11-12H2,2-3H3
InChIKeyAGOFPOPNVOHVJK-UHFFFAOYSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

8-(2-ethylphenoxy)-8-oxooctanoic acid
CID 152546684
but-3-yn-2-yl 5-phenylpentanoate
CID 91699543
4-(2-ethylphenoxy)-4-oxobutanoic acid
CID 54077022
5-O-but-3-yn-2-yl 1-O-(3,5-dichlorophenyl) pentanedioate
CID 91706944
10-O-(2-ethylphenyl) 1-O-propyl decanedioate
CID 91711670
1-O-(2-propylphenyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
CID 91734339
1-O-but-3-yn-2-yl 5-O-(2-methylpentan-3-yl) pentanedioate
CID 91708448
[2-(aminomethyl)phenyl] pentanoate
CID 174757201
but-3-yn-2-yl 5-bromopentanoate
CID 530702
(2-butylphenyl) heptanoate
CID 174752074
4-O-but-3-yn-2-yl 1-O-(3-fluorophenyl) butanedioate
CID 91702083
(2-ethylphenyl) methyl carbonate
CID 67179071

Frequently Asked Questions

What is the IUPAC name of 5-O-but-3-yn-2-yl 1-O-(2-ethylphenyl) pentanedioate?
The IUPAC name of 5-O-but-3-yn-2-yl 1-O-(2-ethylphenyl) pentanedioate (CID 91707471) is 5-O-but-3-yn-2-yl 1-O-(2-ethylphenyl) pentanedioate.
What is the SMILES notation for 5-O-but-3-yn-2-yl 1-O-(2-ethylphenyl) pentanedioate?
The canonical SMILES for 5-O-but-3-yn-2-yl 1-O-(2-ethylphenyl) pentanedioate is C#CC(C)OC(=O)CCCC(=O)Oc1ccccc1CC.
What is the InChIKey of 5-O-but-3-yn-2-yl 1-O-(2-ethylphenyl) pentanedioate?
The InChIKey is AGOFPOPNVOHVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-4-13(3)20-16(18)11-8-12-17(19)21-15-10-7-6-9-14(15)5-2/h1,6-7,9-10,13H,5,8,11-12H2,2-3H3.
What are the key properties of 5-O-but-3-yn-2-yl 1-O-(2-ethylphenyl) pentanedioate?
5-O-but-3-yn-2-yl 1-O-(2-ethylphenyl) pentanedioate has a molecular weight of 288.34 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-but-3-yn-2-yl 1-O-(2-ethylphenyl) pentanedioate is sourced from PubChem (CID 91707471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).