2-tert-butyl-3-methyl-2-propylbutanedioic acid

C12H22O4 — CID 88879853

IUPAC2-tert-butyl-3-methyl-2-propylbutanedioic acid
SMILESCCCC(C(=O)O)(C(C)C(=O)O)C(C)(C)C
InChIInChI=1S/C12H22O4/c1-6-7-12(10(15)16,11(3,4)5)8(2)9(13)14/h8H,6-7H2,1-5H3,(H,13,14)(H,15,16)
InChIKeyMPIBVMSGBXQZIK-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.62
Rot. Bonds5

About 2-tert-butyl-3-methyl-2-propylbutanedioic acid

2-tert-butyl-3-methyl-2-propylbutanedioic acid (PubChem CID 88879853) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2-tert-butyl-3-methyl-2-propylbutanedioic acid.

Molecular Properties

Compound Name2-tert-butyl-3-methyl-2-propylbutanedioic acid
PubChem CID88879853
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2-tert-butyl-3-methyl-2-propylbutanedioic acid
SMILESCCCC(C(=O)O)(C(C)C(=O)O)C(C)(C)C
InChIInChI=1S/C12H22O4/c1-6-7-12(10(15)16,11(3,4)5)8(2)9(13)14/h8H,6-7H2,1-5H3,(H,13,14)(H,15,16)
InChIKeyMPIBVMSGBXQZIK-UHFFFAOYSA-N
XLogP2.62
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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

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Related Compounds

2-butyl-2-tert-butyl-3-methylbutanedioic acid
CID 22666972
3-hydroxy-2,3-dimethylhexanoic acid
CID 14452464
2,4-dimethyl-3,3,4-tripropylheptanoic acid
CID 89380229
3,3-ditert-butyl-2-methylheptanoic acid
CID 175018347
2-(4-methylheptan-4-yl)propanedioic acid
CID 138593580
(2R)-2-hydroxy-2,3-dimethylbutanedioic acid
CID 87312032
2-tert-butyl-2-phosphonopentanoic acid
CID 151801076
2-(methoxymethyl)-3,3-dimethyl-2-propan-2-ylbutanoic acid
CID 141336269
barium(2+);2-tert-butyl-2-propylpropanedioic acid;hydride
CID 174968802
2,2-dimethylhexane;2-methylpropanoic acid
CID 159057066
3-ethyl-3-hydroxy-2-methylpentanoic acid
CID 13460237
(3S)-2,2-dimethyl-3-propan-2-ylhexan-3-ol
CID 59910933

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-methyl-2-propylbutanedioic acid?
The IUPAC name of 2-tert-butyl-3-methyl-2-propylbutanedioic acid (CID 88879853) is 2-tert-butyl-3-methyl-2-propylbutanedioic acid.
What is the SMILES notation for 2-tert-butyl-3-methyl-2-propylbutanedioic acid?
The canonical SMILES for 2-tert-butyl-3-methyl-2-propylbutanedioic acid is CCCC(C(=O)O)(C(C)C(=O)O)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-methyl-2-propylbutanedioic acid?
The InChIKey is MPIBVMSGBXQZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-6-7-12(10(15)16,11(3,4)5)8(2)9(13)14/h8H,6-7H2,1-5H3,(H,13,14)(H,15,16).
What are the key properties of 2-tert-butyl-3-methyl-2-propylbutanedioic acid?
2-tert-butyl-3-methyl-2-propylbutanedioic acid has a molecular weight of 230.30 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-methyl-2-propylbutanedioic acid is sourced from PubChem (CID 88879853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).