5-O-(4-acetylphenyl) 1-O-(2-ethylhexyl) pentanedioate

C21H30O5 — CID 91706049

IUPAC5-O-(4-acetylphenyl) 1-O-(2-ethylhexyl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)Oc1ccc(C(C)=O)cc1
InChIInChI=1S/C21H30O5/c1-4-6-8-17(5-2)15-25-20(23)9-7-10-21(24)26-19-13-11-18(12-14-19)16(3)22/h11-14,17H,4-10,15H2,1-3H3
InChIKeyPHYGVXYMVQJHQW-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.72
Rot. Bonds12

About 5-O-(4-acetylphenyl) 1-O-(2-ethylhexyl) pentanedioate

5-O-(4-acetylphenyl) 1-O-(2-ethylhexyl) pentanedioate (PubChem CID 91706049) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is 5-O-(4-acetylphenyl) 1-O-(2-ethylhexyl) pentanedioate.

Molecular Properties

Compound Name5-O-(4-acetylphenyl) 1-O-(2-ethylhexyl) pentanedioate
PubChem CID91706049
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name5-O-(4-acetylphenyl) 1-O-(2-ethylhexyl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)Oc1ccc(C(C)=O)cc1
InChIInChI=1S/C21H30O5/c1-4-6-8-17(5-2)15-25-20(23)9-7-10-21(24)26-19-13-11-18(12-14-19)16(3)22/h11-14,17H,4-10,15H2,1-3H3
InChIKeyPHYGVXYMVQJHQW-UHFFFAOYSA-N
XLogP4.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-O-(4-bromophenyl) 1-O-(2-ethylhexyl) pentanedioate
CID 91706056
4-O-(4-bromophenyl) 1-O-(2-ethylhexyl) butanedioate
CID 91701571
(4-acetylphenyl) hexanoate
CID 12627444
5-O-(4-acetylphenyl) 1-O-tetradecyl pentanedioate
CID 91707426
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
5-O-(2,5-dichlorophenyl) 1-O-(2-ethylhexyl) pentanedioate
CID 91706197
5-O-(4-acetylphenyl) 1-O-[(E)-dodec-2-enyl] pentanedioate
CID 91707951
1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
CID 91707746
9-O-(2-ethylhexyl) 1-O-(2-methylbutyl) nonanedioate
CID 18339168
2-ethylhexyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469950
2-ethylhexyl 11-(2-hydroxyphenyl)octadecanoate
CID 101311417

Frequently Asked Questions

What is the IUPAC name of 5-O-(4-acetylphenyl) 1-O-(2-ethylhexyl) pentanedioate?
The IUPAC name of 5-O-(4-acetylphenyl) 1-O-(2-ethylhexyl) pentanedioate (CID 91706049) is 5-O-(4-acetylphenyl) 1-O-(2-ethylhexyl) pentanedioate.
What is the SMILES notation for 5-O-(4-acetylphenyl) 1-O-(2-ethylhexyl) pentanedioate?
The canonical SMILES for 5-O-(4-acetylphenyl) 1-O-(2-ethylhexyl) pentanedioate is CCCCC(CC)COC(=O)CCCC(=O)Oc1ccc(C(C)=O)cc1.
What is the InChIKey of 5-O-(4-acetylphenyl) 1-O-(2-ethylhexyl) pentanedioate?
The InChIKey is PHYGVXYMVQJHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O5/c1-4-6-8-17(5-2)15-25-20(23)9-7-10-21(24)26-19-13-11-18(12-14-19)16(3)22/h11-14,17H,4-10,15H2,1-3H3.
What are the key properties of 5-O-(4-acetylphenyl) 1-O-(2-ethylhexyl) pentanedioate?
5-O-(4-acetylphenyl) 1-O-(2-ethylhexyl) pentanedioate has a molecular weight of 362.47 g/mol, XLogP of 4.72, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(4-acetylphenyl) 1-O-(2-ethylhexyl) pentanedioate is sourced from PubChem (CID 91706049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).