2-(2-tert-butyloctyl)propanedioic acid

C15H28O4 — CID 139415560

IUPAC2-(2-tert-butyloctyl)propanedioic acid
SMILESCCCCCCC(CC(C(=O)O)C(=O)O)C(C)(C)C
InChIInChI=1S/C15H28O4/c1-5-6-7-8-9-11(15(2,3)4)10-12(13(16)17)14(18)19/h11-12H,5-10H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyZKPQEOJUKBADNE-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.79
Rot. Bonds9

About 2-(2-tert-butyloctyl)propanedioic acid

2-(2-tert-butyloctyl)propanedioic acid (PubChem CID 139415560) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 2-(2-tert-butyloctyl)propanedioic acid.

Molecular Properties

Compound Name2-(2-tert-butyloctyl)propanedioic acid
PubChem CID139415560
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name2-(2-tert-butyloctyl)propanedioic acid
SMILESCCCCCCC(CC(C(=O)O)C(=O)O)C(C)(C)C
InChIInChI=1S/C15H28O4/c1-5-6-7-8-9-11(15(2,3)4)10-12(13(16)17)14(18)19/h11-12H,5-10H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyZKPQEOJUKBADNE-UHFFFAOYSA-N
XLogP3.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.79
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

potassium;2-(2-tert-butyldecyl)propanedioic acid;hydride
CID 174967968
2-(2-tert-butylpentyl)propanedioic acid
CID 175225037
4-tert-butylundecanoic acid
CID 175010843
9-tert-butylhenicosane
CID 150708915
2-nonyl-4-tridecylpentanedioic acid
CID 87929882
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
6-tert-butylundecane
CID 90714582
2-(2-butyltetradecyl)propanedioic acid
CID 174968707
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyloctyl)propanedioic acid?
The IUPAC name of 2-(2-tert-butyloctyl)propanedioic acid (CID 139415560) is 2-(2-tert-butyloctyl)propanedioic acid.
What is the SMILES notation for 2-(2-tert-butyloctyl)propanedioic acid?
The canonical SMILES for 2-(2-tert-butyloctyl)propanedioic acid is CCCCCCC(CC(C(=O)O)C(=O)O)C(C)(C)C.
What is the InChIKey of 2-(2-tert-butyloctyl)propanedioic acid?
The InChIKey is ZKPQEOJUKBADNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-5-6-7-8-9-11(15(2,3)4)10-12(13(16)17)14(18)19/h11-12H,5-10H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-(2-tert-butyloctyl)propanedioic acid?
2-(2-tert-butyloctyl)propanedioic acid has a molecular weight of 272.38 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyloctyl)propanedioic acid is sourced from PubChem (CID 139415560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).