2-tert-butyl-2-decylpropanedioic acid

C17H32O4 — CID 139411114

IUPAC2-tert-butyl-2-decylpropanedioic acid
SMILESCCCCCCCCCCC(C(=O)O)(C(=O)O)C(C)(C)C
InChIInChI=1S/C17H32O4/c1-5-6-7-8-9-10-11-12-13-17(14(18)19,15(20)21)16(2,3)4/h5-13H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyGLLDLUKHWKUJNG-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.72
Rot. Bonds11

About 2-tert-butyl-2-decylpropanedioic acid

2-tert-butyl-2-decylpropanedioic acid (PubChem CID 139411114) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is 2-tert-butyl-2-decylpropanedioic acid.

Molecular Properties

Compound Name2-tert-butyl-2-decylpropanedioic acid
PubChem CID139411114
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name2-tert-butyl-2-decylpropanedioic acid
SMILESCCCCCCCCCCC(C(=O)O)(C(=O)O)C(C)(C)C
InChIInChI=1S/C17H32O4/c1-5-6-7-8-9-10-11-12-13-17(14(18)19,15(20)21)16(2,3)4/h5-13H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyGLLDLUKHWKUJNG-UHFFFAOYSA-N
XLogP4.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

barium(2+);2-butyl-2-tert-butylpropanedioic acid;hydride
CID 174967597
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
dilithium;2-tert-butyl-2-heptylpropanedioate
CID 139411367
magnesium 2-tert-butyl-2-undecylpropanedioate
CID 153423754
2-decyl-2-methylicosanoic acid
CID 174997379
2-heptyl-2-methylpropanedioic acid
CID 89147986
2-decyl-2-methyltetradecanoic acid
CID 611890
2,2-dimethyldocosanoic acid
CID 23471202
2-hexyl-2-methyldecanoic acid
CID 86051716
barium(2+);2-tert-butyl-2-propylpropanedioic acid;hydride
CID 174968802
tris(2,2-dimethyldecanoic acid);neodymium
CID 162514792

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-decylpropanedioic acid?
The IUPAC name of 2-tert-butyl-2-decylpropanedioic acid (CID 139411114) is 2-tert-butyl-2-decylpropanedioic acid.
What is the SMILES notation for 2-tert-butyl-2-decylpropanedioic acid?
The canonical SMILES for 2-tert-butyl-2-decylpropanedioic acid is CCCCCCCCCCC(C(=O)O)(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-2-decylpropanedioic acid?
The InChIKey is GLLDLUKHWKUJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-5-6-7-8-9-10-11-12-13-17(14(18)19,15(20)21)16(2,3)4/h5-13H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 2-tert-butyl-2-decylpropanedioic acid?
2-tert-butyl-2-decylpropanedioic acid has a molecular weight of 300.44 g/mol, XLogP of 4.72, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-decylpropanedioic acid is sourced from PubChem (CID 139411114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).