2,2,3,3-tetrakis(2-ethylhexyl)hexanedioic acid

C38H74O4 — CID 87564803

IUPAC2,2,3,3-tetrakis(2-ethylhexyl)hexanedioic acid
SMILESCCCCC(CC)CC(CCC(=O)O)(CC(CC)CCCC)C(CC(CC)CCCC)(CC(CC)CCCC)C(=O)O
InChIInChI=1S/C38H74O4/c1-9-17-21-31(13-5)27-37(26-25-35(39)40,28-32(14-6)22-18-10-2)38(36(41)42,29-33(15-7)23-19-11-3)30-34(16-8)24-20-12-4/h31-34H,9-30H2,1-8H3,(H,39,40)(H,41,42)
InChIKeyVKYWQZPOMUKYAB-UHFFFAOYSA-N
MW595.01 g/mol
LogP12.33
Rot. Bonds29

About 2,2,3,3-tetrakis(2-ethylhexyl)hexanedioic acid

2,2,3,3-tetrakis(2-ethylhexyl)hexanedioic acid (PubChem CID 87564803) has the molecular formula C38H74O4 and a molecular weight of 595.01 g/mol. Its IUPAC name is 2,2,3,3-tetrakis(2-ethylhexyl)hexanedioic acid.

Molecular Properties

Compound Name2,2,3,3-tetrakis(2-ethylhexyl)hexanedioic acid
PubChem CID87564803
Molecular FormulaC38H74O4
Molecular Weight595.01 g/mol
Exact Mass594.56
IUPAC Name2,2,3,3-tetrakis(2-ethylhexyl)hexanedioic acid
SMILESCCCCC(CC)CC(CCC(=O)O)(CC(CC)CCCC)C(CC(CC)CCCC)(CC(CC)CCCC)C(=O)O
InChIInChI=1S/C38H74O4/c1-9-17-21-31(13-5)27-37(26-25-35(39)40,28-32(14-6)22-18-10-2)38(36(41)42,29-33(15-7)23-19-11-3)30-34(16-8)24-20-12-4/h31-34H,9-30H2,1-8H3,(H,39,40)(H,41,42)
InChIKeyVKYWQZPOMUKYAB-UHFFFAOYSA-N
XLogP12.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.01
LogP ≤ 512.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-bis(2-ethylhexyl)heptanedioic acid
CID 172816539
5,5-bis(2-ethylhexyl)nonanedioic acid
CID 141156273
2,2-bis(2-ethylhexyl)icosanedioic acid
CID 87117283
4-ethyl-2-methyl-2-propan-2-yloctanoic acid
CID 83148291
butanedioic acid;2-ethylhexan-1-ol
CID 159770263
decanedioic acid;bis(2-ethylhexan-1-ol)
CID 161114783
3-(5,9-diethyl-7-methyltridecan-7-yl)hexadecanedioic acid
CID 87116485
2,2,3-tris(2-ethylhexyl)pentanedioic acid
CID 87841411
9-ethyloctadecanoic acid
CID 11045212
7-ethyldodecanoic acid
CID 5282689
2,3-bis(2-ethylhexyl)-2-propan-2-ylheptadecanedioic acid
CID 87116772
2-(2-butyloctyl)-2-methyldecanedioic acid
CID 87569351

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrakis(2-ethylhexyl)hexanedioic acid?
The IUPAC name of 2,2,3,3-tetrakis(2-ethylhexyl)hexanedioic acid (CID 87564803) is 2,2,3,3-tetrakis(2-ethylhexyl)hexanedioic acid.
What is the SMILES notation for 2,2,3,3-tetrakis(2-ethylhexyl)hexanedioic acid?
The canonical SMILES for 2,2,3,3-tetrakis(2-ethylhexyl)hexanedioic acid is CCCCC(CC)CC(CCC(=O)O)(CC(CC)CCCC)C(CC(CC)CCCC)(CC(CC)CCCC)C(=O)O.
What is the InChIKey of 2,2,3,3-tetrakis(2-ethylhexyl)hexanedioic acid?
The InChIKey is VKYWQZPOMUKYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O4/c1-9-17-21-31(13-5)27-37(26-25-35(39)40,28-32(14-6)22-18-10-2)38(36(41)42,29-33(15-7)23-19-11-3)30-34(16-8)24-20-12-4/h31-34H,9-30H2,1-8H3,(H,39,40)(H,41,42).
What are the key properties of 2,2,3,3-tetrakis(2-ethylhexyl)hexanedioic acid?
2,2,3,3-tetrakis(2-ethylhexyl)hexanedioic acid has a molecular weight of 595.01 g/mol, XLogP of 12.33, 29 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrakis(2-ethylhexyl)hexanedioic acid is sourced from PubChem (CID 87564803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).