3,5-bis[5-(2-ethylhexoxy)-5-oxopentoxy]benzoic acid

C33H54O8 — CID 166142941

IUPAC3,5-bis[5-(2-ethylhexoxy)-5-oxopentoxy]benzoic acid
SMILESCCCCC(CC)COC(=O)CCCCOc1cc(OCCCCC(=O)OCC(CC)CCCC)cc(C(=O)O)c1
InChIInChI=1S/C33H54O8/c1-5-9-15-26(7-3)24-40-31(34)17-11-13-19-38-29-21-28(33(36)37)22-30(23-29)39-20-14-12-18-32(35)41-25-27(8-4)16-10-6-2/h21-23,26-27H,5-20,24-25H2,1-4H3,(H,36,37)
InChIKeyCBNDFINITICVFJ-UHFFFAOYSA-N
MW578.79 g/mol
LogP8.00
Rot. Bonds25

About 3,5-bis[5-(2-ethylhexoxy)-5-oxopentoxy]benzoic acid

3,5-bis[5-(2-ethylhexoxy)-5-oxopentoxy]benzoic acid (PubChem CID 166142941) has the molecular formula C33H54O8 and a molecular weight of 578.79 g/mol. Its IUPAC name is 3,5-bis[5-(2-ethylhexoxy)-5-oxopentoxy]benzoic acid.

Molecular Properties

Compound Name3,5-bis[5-(2-ethylhexoxy)-5-oxopentoxy]benzoic acid
PubChem CID166142941
Molecular FormulaC33H54O8
Molecular Weight578.79 g/mol
Exact Mass578.38
IUPAC Name3,5-bis[5-(2-ethylhexoxy)-5-oxopentoxy]benzoic acid
SMILESCCCCC(CC)COC(=O)CCCCOc1cc(OCCCCC(=O)OCC(CC)CCCC)cc(C(=O)O)c1
InChIInChI=1S/C33H54O8/c1-5-9-15-26(7-3)24-40-31(34)17-11-13-19-38-29-21-28(33(36)37)22-30(23-29)39-20-14-12-18-32(35)41-25-27(8-4)16-10-6-2/h21-23,26-27H,5-20,24-25H2,1-4H3,(H,36,37)
InChIKeyCBNDFINITICVFJ-UHFFFAOYSA-N
XLogP8.00
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.79
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate
CID 13071650
2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate
CID 91184211
1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
CID 91707746
2-ethylhexyl hexanoate;henicosakis(hexanoic acid)
CID 173234588
10-O-(2-ethylhexyl) 1-O-(2-phenylethyl) decanedioate
CID 118967604
[6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate
CID 153294113
3-butoxy-5-(4-methylhexoxy)benzoic acid
CID 145448613

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[5-(2-ethylhexoxy)-5-oxopentoxy]benzoic acid?
The IUPAC name of 3,5-bis[5-(2-ethylhexoxy)-5-oxopentoxy]benzoic acid (CID 166142941) is 3,5-bis[5-(2-ethylhexoxy)-5-oxopentoxy]benzoic acid.
What is the SMILES notation for 3,5-bis[5-(2-ethylhexoxy)-5-oxopentoxy]benzoic acid?
The canonical SMILES for 3,5-bis[5-(2-ethylhexoxy)-5-oxopentoxy]benzoic acid is CCCCC(CC)COC(=O)CCCCOc1cc(OCCCCC(=O)OCC(CC)CCCC)cc(C(=O)O)c1.
What is the InChIKey of 3,5-bis[5-(2-ethylhexoxy)-5-oxopentoxy]benzoic acid?
The InChIKey is CBNDFINITICVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54O8/c1-5-9-15-26(7-3)24-40-31(34)17-11-13-19-38-29-21-28(33(36)37)22-30(23-29)39-20-14-12-18-32(35)41-25-27(8-4)16-10-6-2/h21-23,26-27H,5-20,24-25H2,1-4H3,(H,36,37).
What are the key properties of 3,5-bis[5-(2-ethylhexoxy)-5-oxopentoxy]benzoic acid?
3,5-bis[5-(2-ethylhexoxy)-5-oxopentoxy]benzoic acid has a molecular weight of 578.79 g/mol, XLogP of 8.00, 25 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[5-(2-ethylhexoxy)-5-oxopentoxy]benzoic acid is sourced from PubChem (CID 166142941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).