2-(2-butyloctyl)-2-methyldecanedioic acid

C23H44O4 — CID 87569351

IUPAC2-(2-butyloctyl)-2-methyldecanedioic acid
SMILESCCCCCCC(CCCC)CC(C)(CCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C23H44O4/c1-4-6-8-12-16-20(15-7-5-2)19-23(3,22(26)27)18-14-11-9-10-13-17-21(24)25/h20H,4-19H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyQGCVZSYBJQRKTK-UHFFFAOYSA-N
MW384.60 g/mol
LogP7.06
Rot. Bonds19

About 2-(2-butyloctyl)-2-methyldecanedioic acid

2-(2-butyloctyl)-2-methyldecanedioic acid (PubChem CID 87569351) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 2-(2-butyloctyl)-2-methyldecanedioic acid.

Molecular Properties

Compound Name2-(2-butyloctyl)-2-methyldecanedioic acid
PubChem CID87569351
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name2-(2-butyloctyl)-2-methyldecanedioic acid
SMILESCCCCCCC(CCCC)CC(C)(CCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C23H44O4/c1-4-6-8-12-16-20(15-7-5-2)19-23(3,22(26)27)18-14-11-9-10-13-17-21(24)25/h20H,4-19H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyQGCVZSYBJQRKTK-UHFFFAOYSA-N
XLogP7.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 57.06
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-butylnonyl)-2-methyloctadecanoic acid
CID 175151563
2-methyl-2-(2-octyldodecyl)octadecanoic acid
CID 170305076
2-(2-ethylbutyl)-2-methyldodecanedioic acid
CID 87569897
2-hexyl-2-methyldodecanedioic acid
CID 90370691
10-hexyloctadecanoic acid
CID 91174619
23-pentylpentatetracontanedioic acid
CID 141048477
2-methyl-2-propylnonanedioic acid
CID 160508376
2-iodo-2-(2-propylheptyl)heptanedioic acid
CID 87578867
2-methyl-2-(2-propylheptyl)butanedioic acid
CID 87579360
2,2-bis(2-ethylhexyl)icosanedioic acid
CID 87117283
3-butyl-2,2-dioctyldecanedioic acid
CID 91189239
7-ethyldodecanoic acid
CID 5282689

Frequently Asked Questions

What is the IUPAC name of 2-(2-butyloctyl)-2-methyldecanedioic acid?
The IUPAC name of 2-(2-butyloctyl)-2-methyldecanedioic acid (CID 87569351) is 2-(2-butyloctyl)-2-methyldecanedioic acid.
What is the SMILES notation for 2-(2-butyloctyl)-2-methyldecanedioic acid?
The canonical SMILES for 2-(2-butyloctyl)-2-methyldecanedioic acid is CCCCCCC(CCCC)CC(C)(CCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-butyloctyl)-2-methyldecanedioic acid?
The InChIKey is QGCVZSYBJQRKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-4-6-8-12-16-20(15-7-5-2)19-23(3,22(26)27)18-14-11-9-10-13-17-21(24)25/h20H,4-19H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 2-(2-butyloctyl)-2-methyldecanedioic acid?
2-(2-butyloctyl)-2-methyldecanedioic acid has a molecular weight of 384.60 g/mol, XLogP of 7.06, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyloctyl)-2-methyldecanedioic acid is sourced from PubChem (CID 87569351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).