6,6-bis(2-ethylhexoxy)hexanoic acid

C22H44O4 — CID 174259034

IUPAC6,6-bis(2-ethylhexoxy)hexanoic acid
SMILESCCCCC(CC)COC(CCCCC(=O)O)OCC(CC)CCCC
InChIInChI=1S/C22H44O4/c1-5-9-13-19(7-3)17-25-22(16-12-11-15-21(23)24)26-18-20(8-4)14-10-6-2/h19-20,22H,5-18H2,1-4H3,(H,23,24)
InChIKeyPPSYUKNYRCHQKJ-UHFFFAOYSA-N
MW372.59 g/mol
LogP6.42
Rot. Bonds19

About 6,6-bis(2-ethylhexoxy)hexanoic acid

6,6-bis(2-ethylhexoxy)hexanoic acid (PubChem CID 174259034) has the molecular formula C22H44O4 and a molecular weight of 372.59 g/mol. Its IUPAC name is 6,6-bis(2-ethylhexoxy)hexanoic acid.

Molecular Properties

Compound Name6,6-bis(2-ethylhexoxy)hexanoic acid
PubChem CID174259034
Molecular FormulaC22H44O4
Molecular Weight372.59 g/mol
Exact Mass372.32
IUPAC Name6,6-bis(2-ethylhexoxy)hexanoic acid
SMILESCCCCC(CC)COC(CCCCC(=O)O)OCC(CC)CCCC
InChIInChI=1S/C22H44O4/c1-5-9-13-19(7-3)17-25-22(16-12-11-15-21(23)24)26-18-20(8-4)14-10-6-2/h19-20,22H,5-18H2,1-4H3,(H,23,24)
InChIKeyPPSYUKNYRCHQKJ-UHFFFAOYSA-N
XLogP6.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexyl hexanoate;henicosakis(hexanoic acid)
CID 173234588
9-ethyloctadecanoic acid
CID 11045212
7-ethyldodecanoic acid
CID 5282689
octadecakis(decanoic acid);bis(2-ethylhexyl decanoate)
CID 174052899
6-ethylnonanoic acid
CID 19689071
5-ethyldecanedioic acid
CID 54495296
decanedioic acid;bis(2-ethylhexan-1-ol)
CID 161114783
2,2-bis(2-ethylhexoxy)ethanol
CID 118435982
6,6-diethoxyhexanoic acid;indigane
CID 175089271
23-pentylpentatetracontanedioic acid
CID 141048477
10-hexyloctadecanoic acid
CID 91174619
azane;7-ethyloctadecanedioic acid
CID 173365453

Frequently Asked Questions

What is the IUPAC name of 6,6-bis(2-ethylhexoxy)hexanoic acid?
The IUPAC name of 6,6-bis(2-ethylhexoxy)hexanoic acid (CID 174259034) is 6,6-bis(2-ethylhexoxy)hexanoic acid.
What is the SMILES notation for 6,6-bis(2-ethylhexoxy)hexanoic acid?
The canonical SMILES for 6,6-bis(2-ethylhexoxy)hexanoic acid is CCCCC(CC)COC(CCCCC(=O)O)OCC(CC)CCCC.
What is the InChIKey of 6,6-bis(2-ethylhexoxy)hexanoic acid?
The InChIKey is PPSYUKNYRCHQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O4/c1-5-9-13-19(7-3)17-25-22(16-12-11-15-21(23)24)26-18-20(8-4)14-10-6-2/h19-20,22H,5-18H2,1-4H3,(H,23,24).
What are the key properties of 6,6-bis(2-ethylhexoxy)hexanoic acid?
6,6-bis(2-ethylhexoxy)hexanoic acid has a molecular weight of 372.59 g/mol, XLogP of 6.42, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-bis(2-ethylhexoxy)hexanoic acid is sourced from PubChem (CID 174259034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).