2,8-bis(6-methylheptyl)decanedioic acid

C26H50O4 — CID 57162444

IUPAC2,8-bis(6-methylheptyl)decanedioic acid
SMILESCC(C)CCCCCC(CCCCCC(CCCCCC(C)C)C(=O)O)CC(=O)O
InChIInChI=1S/C26H50O4/c1-21(2)14-8-5-10-16-23(20-25(27)28)17-11-7-13-19-24(26(29)30)18-12-6-9-15-22(3)4/h21-24H,5-20H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyXSOWTUYESJIGNK-UHFFFAOYSA-N
MW426.68 g/mol
LogP7.94
Rot. Bonds21

About 2,8-bis(6-methylheptyl)decanedioic acid

2,8-bis(6-methylheptyl)decanedioic acid (PubChem CID 57162444) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is 2,8-bis(6-methylheptyl)decanedioic acid.

Molecular Properties

Compound Name2,8-bis(6-methylheptyl)decanedioic acid
PubChem CID57162444
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Name2,8-bis(6-methylheptyl)decanedioic acid
SMILESCC(C)CCCCCC(CCCCCC(CCCCCC(C)C)C(=O)O)CC(=O)O
InChIInChI=1S/C26H50O4/c1-21(2)14-8-5-10-16-23(20-25(27)28)17-11-7-13-19-24(26(29)30)18-12-6-9-15-22(3)4/h21-24H,5-20H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyXSOWTUYESJIGNK-UHFFFAOYSA-N
XLogP7.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 57.94
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

2,7-bis(11-methyldodecyl)octanedioic acid
CID 175152191
2-(5-methylhexyl)butanedioic acid
CID 174966499
2-butyl-18-methylnonadecanoic acid
CID 22376972
2-(3-hydroxypropyl)-16-methylheptadecanoic acid
CID 130475674
18-hydroxy-2-(6-methylheptyl)octadecanoic acid
CID 54382083
nonane-1,2,8,9-tetracarboxylic acid
CID 139878415
2-(2-methoxyethyl)-8-methylnonanoic acid
CID 134561525
2-(2-ethylbutyl)-12-methyltridecanoic acid
CID 141197707
3-tetradecyloctadecanoic acid
CID 18954670
2-(2-butyloctyl)-12-methyltridecanoic acid
CID 24947832
methane;(2R)-2-propylhexanoic acid;3-propylhexanoic acid
CID 162150984
2-(9-ethyltetradecyl)butanedioic acid
CID 174907381

Frequently Asked Questions

What is the IUPAC name of 2,8-bis(6-methylheptyl)decanedioic acid?
The IUPAC name of 2,8-bis(6-methylheptyl)decanedioic acid (CID 57162444) is 2,8-bis(6-methylheptyl)decanedioic acid.
What is the SMILES notation for 2,8-bis(6-methylheptyl)decanedioic acid?
The canonical SMILES for 2,8-bis(6-methylheptyl)decanedioic acid is CC(C)CCCCCC(CCCCCC(CCCCCC(C)C)C(=O)O)CC(=O)O.
What is the InChIKey of 2,8-bis(6-methylheptyl)decanedioic acid?
The InChIKey is XSOWTUYESJIGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-21(2)14-8-5-10-16-23(20-25(27)28)17-11-7-13-19-24(26(29)30)18-12-6-9-15-22(3)4/h21-24H,5-20H2,1-4H3,(H,27,28)(H,29,30).
What are the key properties of 2,8-bis(6-methylheptyl)decanedioic acid?
2,8-bis(6-methylheptyl)decanedioic acid has a molecular weight of 426.68 g/mol, XLogP of 7.94, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis(6-methylheptyl)decanedioic acid is sourced from PubChem (CID 57162444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).