2-(2-ethylbutyl)-2-methyldodecanedioic acid

C19H36O4 — CID 87569897

IUPAC2-(2-ethylbutyl)-2-methyldodecanedioic acid
SMILESCCC(CC)CC(C)(CCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C19H36O4/c1-4-16(5-2)15-19(3,18(22)23)14-12-10-8-6-7-9-11-13-17(20)21/h16H,4-15H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyAINRKYGUZMDZPP-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.50
Rot. Bonds15

About 2-(2-ethylbutyl)-2-methyldodecanedioic acid

2-(2-ethylbutyl)-2-methyldodecanedioic acid (PubChem CID 87569897) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 2-(2-ethylbutyl)-2-methyldodecanedioic acid.

Molecular Properties

Compound Name2-(2-ethylbutyl)-2-methyldodecanedioic acid
PubChem CID87569897
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name2-(2-ethylbutyl)-2-methyldodecanedioic acid
SMILESCCC(CC)CC(C)(CCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C19H36O4/c1-4-16(5-2)15-19(3,18(22)23)14-12-10-8-6-7-9-11-13-17(20)21/h16H,4-15H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyAINRKYGUZMDZPP-UHFFFAOYSA-N
XLogP5.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.50
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-butyloctyl)-2-methyldecanedioic acid
CID 87569351
2,2-bis(2-ethylbutyl)dodecanedioic acid
CID 87567493
2-(2-ethylbutyl)-2,10-dimethylundecanedioic acid
CID 87569454
2-hexyl-2-methyldodecanedioic acid
CID 90370691
2-methyl-2-propylnonanedioic acid
CID 160508376
2-methyl-2-(2-octyldodecyl)octadecanoic acid
CID 170305076
2-(2-butylnonyl)-2-methyloctadecanoic acid
CID 175151563
2,2-bis(2-ethylhexyl)icosanedioic acid
CID 87117283
2,2-di(pentan-3-yl)nonanedioic acid
CID 87682072
2,2-dimethyloctanedioic acid
CID 21225473
2,2-dimethylicosanedioic acid
CID 87760954
azane;7-ethyloctadecanedioic acid
CID 173365453

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylbutyl)-2-methyldodecanedioic acid?
The IUPAC name of 2-(2-ethylbutyl)-2-methyldodecanedioic acid (CID 87569897) is 2-(2-ethylbutyl)-2-methyldodecanedioic acid.
What is the SMILES notation for 2-(2-ethylbutyl)-2-methyldodecanedioic acid?
The canonical SMILES for 2-(2-ethylbutyl)-2-methyldodecanedioic acid is CCC(CC)CC(C)(CCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-ethylbutyl)-2-methyldodecanedioic acid?
The InChIKey is AINRKYGUZMDZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-4-16(5-2)15-19(3,18(22)23)14-12-10-8-6-7-9-11-13-17(20)21/h16H,4-15H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-(2-ethylbutyl)-2-methyldodecanedioic acid?
2-(2-ethylbutyl)-2-methyldodecanedioic acid has a molecular weight of 328.49 g/mol, XLogP of 5.50, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylbutyl)-2-methyldodecanedioic acid is sourced from PubChem (CID 87569897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).