2-hexyl-2-methyldodecanedioic acid

C19H36O4 — CID 90370691

IUPAC2-hexyl-2-methyldodecanedioic acid
SMILESCCCCCCC(C)(CCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C19H36O4/c1-3-4-5-12-15-19(2,18(22)23)16-13-10-8-6-7-9-11-14-17(20)21/h3-16H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyPNQKJCCXLLJYHU-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.64
Rot. Bonds16

About 2-hexyl-2-methyldodecanedioic acid

2-hexyl-2-methyldodecanedioic acid (PubChem CID 90370691) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 2-hexyl-2-methyldodecanedioic acid.

Molecular Properties

Compound Name2-hexyl-2-methyldodecanedioic acid
PubChem CID90370691
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name2-hexyl-2-methyldodecanedioic acid
SMILESCCCCCCC(C)(CCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C19H36O4/c1-3-4-5-12-15-19(2,18(22)23)16-13-10-8-6-7-9-11-14-17(20)21/h3-16H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyPNQKJCCXLLJYHU-UHFFFAOYSA-N
XLogP5.64
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-hexyl-2-methyldodecanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-2-propylnonanedioic acid
CID 160508376
2-decyl-2-methyltetradecanoic acid
CID 611890
2-decyl-2-methylicosanoic acid
CID 174997379
2-hexyl-2-methyldecanoic acid
CID 86051716
azanium;2-butyl-2-methylhexadecanoic acid;chloride
CID 161127184
2-(2-butyloctyl)-2-methyldecanedioic acid
CID 87569351
2,2-di(docosyl)nonanedioic acid
CID 88541334
7-hydroxy-7-methyldodecanoic acid
CID 21420590
2,2-dioctylnonanedioic acid
CID 19037211
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-didecylheptanedioic acid
CID 123371306
calcium;hydride;tritriacontanoic acid
CID 173321714

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-2-methyldodecanedioic acid?
The IUPAC name of 2-hexyl-2-methyldodecanedioic acid (CID 90370691) is 2-hexyl-2-methyldodecanedioic acid.
What is the SMILES notation for 2-hexyl-2-methyldodecanedioic acid?
The canonical SMILES for 2-hexyl-2-methyldodecanedioic acid is CCCCCCC(C)(CCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-hexyl-2-methyldodecanedioic acid?
The InChIKey is PNQKJCCXLLJYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-3-4-5-12-15-19(2,18(22)23)16-13-10-8-6-7-9-11-14-17(20)21/h3-16H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-hexyl-2-methyldodecanedioic acid?
2-hexyl-2-methyldodecanedioic acid has a molecular weight of 328.49 g/mol, XLogP of 5.64, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-2-methyldodecanedioic acid is sourced from PubChem (CID 90370691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).