4,4-bis(2-ethylhexyl)heptanedioic acid

C23H44O4 — CID 172816539

IUPAC4,4-bis(2-ethylhexyl)heptanedioic acid
SMILESCCCCC(CC)CC(CCC(=O)O)(CCC(=O)O)CC(CC)CCCC
InChIInChI=1S/C23H44O4/c1-5-9-11-19(7-3)17-23(15-13-21(24)25,16-14-22(26)27)18-20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3,(H,24,25)(H,26,27)
InChIKeySWQJYJMWARUIMB-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.92
Rot. Bonds18

About 4,4-bis(2-ethylhexyl)heptanedioic acid

4,4-bis(2-ethylhexyl)heptanedioic acid (PubChem CID 172816539) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 4,4-bis(2-ethylhexyl)heptanedioic acid.

Molecular Properties

Compound Name4,4-bis(2-ethylhexyl)heptanedioic acid
PubChem CID172816539
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name4,4-bis(2-ethylhexyl)heptanedioic acid
SMILESCCCCC(CC)CC(CCC(=O)O)(CCC(=O)O)CC(CC)CCCC
InChIInChI=1S/C23H44O4/c1-5-9-11-19(7-3)17-23(15-13-21(24)25,16-14-22(26)27)18-20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3,(H,24,25)(H,26,27)
InChIKeySWQJYJMWARUIMB-UHFFFAOYSA-N
XLogP6.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5,5-bis(2-ethylhexyl)nonanedioic acid
CID 141156273
2,2,3,3-tetrakis(2-ethylhexyl)hexanedioic acid
CID 87564803
2,2-bis(2-ethylhexyl)icosanedioic acid
CID 87117283
2,2-bis[(2S)-2-ethylhexyl]propane-1,3-diol
CID 23628776
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
7-ethyldodecanoic acid
CID 5282689
9-ethyloctadecanoic acid
CID 11045212
4-ethyloct-1-ene;hexanedioic acid
CID 175450276
4-ethyl-2-methyl-2-propan-2-yloctanoic acid
CID 83148291
6-ethylnonanoic acid
CID 19689071

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(2-ethylhexyl)heptanedioic acid?
The IUPAC name of 4,4-bis(2-ethylhexyl)heptanedioic acid (CID 172816539) is 4,4-bis(2-ethylhexyl)heptanedioic acid.
What is the SMILES notation for 4,4-bis(2-ethylhexyl)heptanedioic acid?
The canonical SMILES for 4,4-bis(2-ethylhexyl)heptanedioic acid is CCCCC(CC)CC(CCC(=O)O)(CCC(=O)O)CC(CC)CCCC.
What is the InChIKey of 4,4-bis(2-ethylhexyl)heptanedioic acid?
The InChIKey is SWQJYJMWARUIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-5-9-11-19(7-3)17-23(15-13-21(24)25,16-14-22(26)27)18-20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of 4,4-bis(2-ethylhexyl)heptanedioic acid?
4,4-bis(2-ethylhexyl)heptanedioic acid has a molecular weight of 384.60 g/mol, XLogP of 6.92, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(2-ethylhexyl)heptanedioic acid is sourced from PubChem (CID 172816539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).