8-(2-hexyloctoxy)-8-oxooctanoic acid

C22H42O4 — CID 177325930

IUPAC8-(2-hexyloctoxy)-8-oxooctanoic acid
SMILESCCCCCCC(CCCCCC)COC(=O)CCCCCCC(=O)O
InChIInChI=1S/C22H42O4/c1-3-5-7-11-15-20(16-12-8-6-4-2)19-26-22(25)18-14-10-9-13-17-21(23)24/h20H,3-19H2,1-2H3,(H,23,24)
InChIKeyLLHBRKLZXKCBSW-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.51
Rot. Bonds19

About 8-(2-hexyloctoxy)-8-oxooctanoic acid

8-(2-hexyloctoxy)-8-oxooctanoic acid (PubChem CID 177325930) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 8-(2-hexyloctoxy)-8-oxooctanoic acid.

Molecular Properties

Compound Name8-(2-hexyloctoxy)-8-oxooctanoic acid
PubChem CID177325930
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name8-(2-hexyloctoxy)-8-oxooctanoic acid
SMILESCCCCCCC(CCCCCC)COC(=O)CCCCCCC(=O)O
InChIInChI=1S/C22H42O4/c1-3-5-7-11-15-20(16-12-8-6-4-2)19-26-22(25)18-14-10-9-13-17-21(23)24/h20H,3-19H2,1-2H3,(H,23,24)
InChIKeyLLHBRKLZXKCBSW-UHFFFAOYSA-N
XLogP6.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexadecanoic acid;2-hexyldecyl dodecanoate
CID 159959030
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
4-(2-hexyldecoxy)-4-oxobutanoic acid
CID 18612386
10-(octadec-9-enoyloxymethyl)octadecanoic acid
CID 151980267
octadecakis(decanoic acid);bis(2-ethylhexyl decanoate)
CID 174052899
6-bromohexanoic acid;2-hexyloctan-1-ol;2-hexyloctyl 6-bromohexanoate
CID 165058234
2-ethylhexyl hexanoate;henicosakis(hexanoic acid)
CID 173234588
2-hexyldecyl 8-aminooctadecanoate
CID 169107507

Frequently Asked Questions

What is the IUPAC name of 8-(2-hexyloctoxy)-8-oxooctanoic acid?
The IUPAC name of 8-(2-hexyloctoxy)-8-oxooctanoic acid (CID 177325930) is 8-(2-hexyloctoxy)-8-oxooctanoic acid.
What is the SMILES notation for 8-(2-hexyloctoxy)-8-oxooctanoic acid?
The canonical SMILES for 8-(2-hexyloctoxy)-8-oxooctanoic acid is CCCCCCC(CCCCCC)COC(=O)CCCCCCC(=O)O.
What is the InChIKey of 8-(2-hexyloctoxy)-8-oxooctanoic acid?
The InChIKey is LLHBRKLZXKCBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-3-5-7-11-15-20(16-12-8-6-4-2)19-26-22(25)18-14-10-9-13-17-21(23)24/h20H,3-19H2,1-2H3,(H,23,24).
What are the key properties of 8-(2-hexyloctoxy)-8-oxooctanoic acid?
8-(2-hexyloctoxy)-8-oxooctanoic acid has a molecular weight of 370.57 g/mol, XLogP of 6.51, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hexyloctoxy)-8-oxooctanoic acid is sourced from PubChem (CID 177325930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).