2,2,3-tris(2-ethylhexyl)pentanedioic acid

C29H56O4 — CID 87841411

IUPAC2,2,3-tris(2-ethylhexyl)pentanedioic acid
SMILESCCCCC(CC)CC(CC(=O)O)C(CC(CC)CCCC)(CC(CC)CCCC)C(=O)O
InChIInChI=1S/C29H56O4/c1-7-13-16-23(10-4)19-26(20-27(30)31)29(28(32)33,21-24(11-5)17-14-8-2)22-25(12-6)18-15-9-3/h23-26H,7-22H2,1-6H3,(H,30,31)(H,32,33)
InChIKeyVOALHAUNPJBCLZ-UHFFFAOYSA-N
MW468.76 g/mol
LogP8.97
Rot. Bonds22

About 2,2,3-tris(2-ethylhexyl)pentanedioic acid

2,2,3-tris(2-ethylhexyl)pentanedioic acid (PubChem CID 87841411) has the molecular formula C29H56O4 and a molecular weight of 468.76 g/mol. Its IUPAC name is 2,2,3-tris(2-ethylhexyl)pentanedioic acid.

Molecular Properties

Compound Name2,2,3-tris(2-ethylhexyl)pentanedioic acid
PubChem CID87841411
Molecular FormulaC29H56O4
Molecular Weight468.76 g/mol
Exact Mass468.42
IUPAC Name2,2,3-tris(2-ethylhexyl)pentanedioic acid
SMILESCCCCC(CC)CC(CC(=O)O)C(CC(CC)CCCC)(CC(CC)CCCC)C(=O)O
InChIInChI=1S/C29H56O4/c1-7-13-16-23(10-4)19-26(20-27(30)31)29(28(32)33,21-24(11-5)17-14-8-2)22-25(12-6)18-15-9-3/h23-26H,7-22H2,1-6H3,(H,30,31)(H,32,33)
InChIKeyVOALHAUNPJBCLZ-UHFFFAOYSA-N
XLogP8.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5,9-diethyl-7-methyltridecan-7-yl)hexadecanedioic acid
CID 87116485
2,3-bis(2-ethylhexyl)-2-propan-2-ylheptadecanedioic acid
CID 87116772
4,4-bis(2-ethylhexyl)heptanedioic acid
CID 172816539
4-ethyl-2-methyl-2-propan-2-yloctanoic acid
CID 83148291
3-ethylhexadecanoic acid
CID 14298660
bis(3-ethyloctanoic acid);nickel
CID 176656697
3-ethyloctanoic acid;neodymium
CID 174650378
5,5-bis(2-ethylhexyl)nonanedioic acid
CID 141156273
2,2-bis(2-ethylhexyl)icosanedioic acid
CID 87117283
2,2,3,3-tetrakis(2-ethylhexyl)hexanedioic acid
CID 87564803
3-(5,9-diethyltridecan-7-yl)nonadecanedioic acid
CID 87117894
2-butyl-4-ethyloctanoic acid;nickel
CID 87483186

Frequently Asked Questions

What is the IUPAC name of 2,2,3-tris(2-ethylhexyl)pentanedioic acid?
The IUPAC name of 2,2,3-tris(2-ethylhexyl)pentanedioic acid (CID 87841411) is 2,2,3-tris(2-ethylhexyl)pentanedioic acid.
What is the SMILES notation for 2,2,3-tris(2-ethylhexyl)pentanedioic acid?
The canonical SMILES for 2,2,3-tris(2-ethylhexyl)pentanedioic acid is CCCCC(CC)CC(CC(=O)O)C(CC(CC)CCCC)(CC(CC)CCCC)C(=O)O.
What is the InChIKey of 2,2,3-tris(2-ethylhexyl)pentanedioic acid?
The InChIKey is VOALHAUNPJBCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O4/c1-7-13-16-23(10-4)19-26(20-27(30)31)29(28(32)33,21-24(11-5)17-14-8-2)22-25(12-6)18-15-9-3/h23-26H,7-22H2,1-6H3,(H,30,31)(H,32,33).
What are the key properties of 2,2,3-tris(2-ethylhexyl)pentanedioic acid?
2,2,3-tris(2-ethylhexyl)pentanedioic acid has a molecular weight of 468.76 g/mol, XLogP of 8.97, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-tris(2-ethylhexyl)pentanedioic acid is sourced from PubChem (CID 87841411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).