2,2-bis(2-ethylhexyl)icosanedioic acid

C36H70O4 — CID 87117283

IUPAC2,2-bis(2-ethylhexyl)icosanedioic acid
SMILESCCCCC(CC)CC(CCCCCCCCCCCCCCCCCC(=O)O)(CC(CC)CCCC)C(=O)O
InChIInChI=1S/C36H70O4/c1-5-9-26-32(7-3)30-36(35(39)40,31-33(8-4)27-10-6-2)29-25-23-21-19-17-15-13-11-12-14-16-18-20-22-24-28-34(37)38/h32-33H,5-31H2,1-4H3,(H,37,38)(H,39,40)
InChIKeyNJQUIQLRBOMNLU-UHFFFAOYSA-N
MW566.95 g/mol
LogP11.99
Rot. Bonds31

About 2,2-bis(2-ethylhexyl)icosanedioic acid

2,2-bis(2-ethylhexyl)icosanedioic acid (PubChem CID 87117283) has the molecular formula C36H70O4 and a molecular weight of 566.95 g/mol. Its IUPAC name is 2,2-bis(2-ethylhexyl)icosanedioic acid.

Molecular Properties

Compound Name2,2-bis(2-ethylhexyl)icosanedioic acid
PubChem CID87117283
Molecular FormulaC36H70O4
Molecular Weight566.95 g/mol
Exact Mass566.53
IUPAC Name2,2-bis(2-ethylhexyl)icosanedioic acid
SMILESCCCCC(CC)CC(CCCCCCCCCCCCCCCCCC(=O)O)(CC(CC)CCCC)C(=O)O
InChIInChI=1S/C36H70O4/c1-5-9-26-32(7-3)30-36(35(39)40,31-33(8-4)27-10-6-2)29-25-23-21-19-17-15-13-11-12-14-16-18-20-22-24-28-34(37)38/h32-33H,5-31H2,1-4H3,(H,37,38)(H,39,40)
InChIKeyNJQUIQLRBOMNLU-UHFFFAOYSA-N
XLogP11.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.95
LogP ≤ 511.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(2-ethylbutyl)dodecanedioic acid
CID 87567493
2,2-di(docosyl)nonanedioic acid
CID 88541334
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-dioctylnonanedioic acid
CID 19037211
2,2-didecylheptanedioic acid
CID 123371306
5,5-bis(2-ethylhexyl)nonanedioic acid
CID 141156273
disodium;2,2-bis(2-ethylhexyl)decanedioate
CID 129218641
2-(2,3-dihydroxypropyl)-2-tetradecylicosanedioic acid
CID 90097816
2-(2,3-dihydroxypropyl)-2-octyldodecanedioic acid
CID 23115187
2-benzyl-2-(2-ethylhexyl)hexanedioic acid;2,2-bis(8-methylnonyl)hexanedioic acid
CID 67739535
4,4-bis(2-ethylhexyl)heptanedioic acid
CID 172816539
decanedioic acid;bis(2-ethylhexan-1-ol)
CID 161114783

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-ethylhexyl)icosanedioic acid?
The IUPAC name of 2,2-bis(2-ethylhexyl)icosanedioic acid (CID 87117283) is 2,2-bis(2-ethylhexyl)icosanedioic acid.
What is the SMILES notation for 2,2-bis(2-ethylhexyl)icosanedioic acid?
The canonical SMILES for 2,2-bis(2-ethylhexyl)icosanedioic acid is CCCCC(CC)CC(CCCCCCCCCCCCCCCCCC(=O)O)(CC(CC)CCCC)C(=O)O.
What is the InChIKey of 2,2-bis(2-ethylhexyl)icosanedioic acid?
The InChIKey is NJQUIQLRBOMNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O4/c1-5-9-26-32(7-3)30-36(35(39)40,31-33(8-4)27-10-6-2)29-25-23-21-19-17-15-13-11-12-14-16-18-20-22-24-28-34(37)38/h32-33H,5-31H2,1-4H3,(H,37,38)(H,39,40).
What are the key properties of 2,2-bis(2-ethylhexyl)icosanedioic acid?
2,2-bis(2-ethylhexyl)icosanedioic acid has a molecular weight of 566.95 g/mol, XLogP of 11.99, 31 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-ethylhexyl)icosanedioic acid is sourced from PubChem (CID 87117283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).