2-icosan-2-ylhexanedioic acid

C26H50O4 — CID 87918872

IUPAC2-icosan-2-ylhexanedioic acid
SMILESCCCCCCCCCCCCCCCCCCC(C)C(CCCC(=O)O)C(=O)O
InChIInChI=1S/C26H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(2)24(26(29)30)21-19-22-25(27)28/h23-24H,3-22H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyCETOBGFKMQPUJA-UHFFFAOYSA-N
MW426.68 g/mol
LogP8.23
Rot. Bonds23

About 2-icosan-2-ylhexanedioic acid

2-icosan-2-ylhexanedioic acid (PubChem CID 87918872) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is 2-icosan-2-ylhexanedioic acid.

Molecular Properties

Compound Name2-icosan-2-ylhexanedioic acid
PubChem CID87918872
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Name2-icosan-2-ylhexanedioic acid
SMILESCCCCCCCCCCCCCCCCCCC(C)C(CCCC(=O)O)C(=O)O
InChIInChI=1S/C26H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(2)24(26(29)30)21-19-22-25(27)28/h23-24H,3-22H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyCETOBGFKMQPUJA-UHFFFAOYSA-N
XLogP8.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 58.23
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-butan-2-yloctanedioic acid
CID 54043997
2-butan-2-ylpentadecanoic acid
CID 87442316
(Z)-2-dodecan-2-yloctadec-9-enoic acid
CID 175593918
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2,3-di(icosyl)butanedioic acid
CID 140519407
9-methyl-11-octan-2-yl-10-octylnonadecanedioic acid
CID 58224531
2-decylhexanedioic acid;2-octylhexanedioic acid
CID 87982352
2-nonan-5-ylhexanedioic acid
CID 19830332
16-ethyl-17-methyldotriacontanoic acid
CID 87097319
3-methyl-2-(2-methylbutyl)decanoic acid
CID 151509127
3-ethoxycarbonyl-4-methyloctadecanoic acid
CID 174727043
8-ethyl-9-methylhexadecanoic acid
CID 22136884

Frequently Asked Questions

What is the IUPAC name of 2-icosan-2-ylhexanedioic acid?
The IUPAC name of 2-icosan-2-ylhexanedioic acid (CID 87918872) is 2-icosan-2-ylhexanedioic acid.
What is the SMILES notation for 2-icosan-2-ylhexanedioic acid?
The canonical SMILES for 2-icosan-2-ylhexanedioic acid is CCCCCCCCCCCCCCCCCCC(C)C(CCCC(=O)O)C(=O)O.
What is the InChIKey of 2-icosan-2-ylhexanedioic acid?
The InChIKey is CETOBGFKMQPUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(2)24(26(29)30)21-19-22-25(27)28/h23-24H,3-22H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-icosan-2-ylhexanedioic acid?
2-icosan-2-ylhexanedioic acid has a molecular weight of 426.68 g/mol, XLogP of 8.23, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-icosan-2-ylhexanedioic acid is sourced from PubChem (CID 87918872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).