2-(2-tert-butylpentyl)propanedioic acid

C12H22O4 — CID 175225037

IUPAC2-(2-tert-butylpentyl)propanedioic acid
SMILESCCCC(CC(C(=O)O)C(=O)O)C(C)(C)C
InChIInChI=1S/C12H22O4/c1-5-6-8(12(2,3)4)7-9(10(13)14)11(15)16/h8-9H,5-7H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyWPSUVWMKOYVVDV-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.62
Rot. Bonds6

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

2-(2-tert-butylpentyl)propanedioic acid (PubChem CID 175225037) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2-(2-tert-butylpentyl)propanedioic acid.

Molecular Properties

Compound Name2-(2-tert-butylpentyl)propanedioic acid
PubChem CID175225037
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2-(2-tert-butylpentyl)propanedioic acid
SMILESCCCC(CC(C(=O)O)C(=O)O)C(C)(C)C
InChIInChI=1S/C12H22O4/c1-5-6-8(12(2,3)4)7-9(10(13)14)11(15)16/h8-9H,5-7H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyWPSUVWMKOYVVDV-UHFFFAOYSA-N
XLogP2.62
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-tert-butyloctyl)propanedioic acid
CID 139415560
potassium;2-(2-tert-butyldecyl)propanedioic acid;hydride
CID 174967968
2,2-di(heptan-4-yl)propanedioic acid
CID 91100527
barium(2+);hydride;2-(2-methylpentyl)propanedioic acid
CID 174968550
ethane;2-propan-2-ylpentanoic acid
CID 175540570
3-ethyl-2,2-difluorohexanoic acid
CID 53443924
2,7-diethyl-8,8-dimethylnonanoic acid
CID 175153792
2-(2-tert-butylpentanoyloxy)butanoic acid
CID 89119130
(2S)-3-oxo-2-propylpentanoic acid
CID 40565903
dihydroxy(oxo)phosphanium;2-propylpropanedioic acid
CID 174636212
(2R)-pentane-1,1,2-tricarboxylic acid
CID 54153831
3-tert-butyl-2,2-dimethylhexane
CID 53428784

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylpentyl)propanedioic acid?
The IUPAC name of 2-(2-tert-butylpentyl)propanedioic acid (CID 175225037) is 2-(2-tert-butylpentyl)propanedioic acid.
What is the SMILES notation for 2-(2-tert-butylpentyl)propanedioic acid?
The canonical SMILES for 2-(2-tert-butylpentyl)propanedioic acid is CCCC(CC(C(=O)O)C(=O)O)C(C)(C)C.
What is the InChIKey of 2-(2-tert-butylpentyl)propanedioic acid?
The InChIKey is WPSUVWMKOYVVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-6-8(12(2,3)4)7-9(10(13)14)11(15)16/h8-9H,5-7H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 2-(2-tert-butylpentyl)propanedioic acid?
2-(2-tert-butylpentyl)propanedioic acid has a molecular weight of 230.30 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylpentyl)propanedioic acid is sourced from PubChem (CID 175225037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).