5,5-bis(2-ethylhexyl)nonanedioic acid

C25H48O4 — CID 141156273

IUPAC5,5-bis(2-ethylhexyl)nonanedioic acid
SMILESCCCCC(CC)CC(CCCC(=O)O)(CCCC(=O)O)CC(CC)CCCC
InChIInChI=1S/C25H48O4/c1-5-9-13-21(7-3)19-25(17-11-15-23(26)27,18-12-16-24(28)29)20-22(8-4)14-10-6-2/h21-22H,5-20H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyIKIVVBOVCFFYEY-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.70
Rot. Bonds20

About 5,5-bis(2-ethylhexyl)nonanedioic acid

5,5-bis(2-ethylhexyl)nonanedioic acid (PubChem CID 141156273) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is 5,5-bis(2-ethylhexyl)nonanedioic acid.

Molecular Properties

Compound Name5,5-bis(2-ethylhexyl)nonanedioic acid
PubChem CID141156273
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name5,5-bis(2-ethylhexyl)nonanedioic acid
SMILESCCCCC(CC)CC(CCCC(=O)O)(CCCC(=O)O)CC(CC)CCCC
InChIInChI=1S/C25H48O4/c1-5-9-13-21(7-3)19-25(17-11-15-23(26)27,18-12-16-24(28)29)20-22(8-4)14-10-6-2/h21-22H,5-20H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyIKIVVBOVCFFYEY-UHFFFAOYSA-N
XLogP7.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-bis(2-ethylhexyl)heptanedioic acid
CID 172816539
2,2-bis(2-ethylhexyl)icosanedioic acid
CID 87117283
2,2,3,3-tetrakis(2-ethylhexyl)hexanedioic acid
CID 87564803
2,2-bis[(2S)-2-ethylhexyl]propane-1,3-diol
CID 23628776
decanedioic acid;bis(2-ethylhexan-1-ol)
CID 161114783
3-(5,9-diethyl-7-methyltridecan-7-yl)hexadecanedioic acid
CID 87116485
9-ethyloctadecanoic acid
CID 11045212
7-ethyldodecanoic acid
CID 5282689
butanedioic acid;2-ethylhexan-1-ol
CID 159770263
4-ethyloct-1-ene;hexanedioic acid
CID 175450276
6-ethylnonanoic acid
CID 19689071
5-ethyldecanedioic acid
CID 54495296

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(2-ethylhexyl)nonanedioic acid?
The IUPAC name of 5,5-bis(2-ethylhexyl)nonanedioic acid (CID 141156273) is 5,5-bis(2-ethylhexyl)nonanedioic acid.
What is the SMILES notation for 5,5-bis(2-ethylhexyl)nonanedioic acid?
The canonical SMILES for 5,5-bis(2-ethylhexyl)nonanedioic acid is CCCCC(CC)CC(CCCC(=O)O)(CCCC(=O)O)CC(CC)CCCC.
What is the InChIKey of 5,5-bis(2-ethylhexyl)nonanedioic acid?
The InChIKey is IKIVVBOVCFFYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-5-9-13-21(7-3)19-25(17-11-15-23(26)27,18-12-16-24(28)29)20-22(8-4)14-10-6-2/h21-22H,5-20H2,1-4H3,(H,26,27)(H,28,29).
What are the key properties of 5,5-bis(2-ethylhexyl)nonanedioic acid?
5,5-bis(2-ethylhexyl)nonanedioic acid has a molecular weight of 412.66 g/mol, XLogP of 7.70, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(2-ethylhexyl)nonanedioic acid is sourced from PubChem (CID 141156273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).