2-methyl-3,3-bis(2-methylpropyl)-2-(1,1,1-trifluoropropan-2-yl)butanedioic acid

C16H27F3O4 — CID 118610891

IUPAC2-methyl-3,3-bis(2-methylpropyl)-2-(1,1,1-trifluoropropan-2-yl)butanedioic acid
SMILESCC(C)CC(CC(C)C)(C(=O)O)C(C)(C(=O)O)C(C)C(F)(F)F
InChIInChI=1S/C16H27F3O4/c1-9(2)7-15(13(22)23,8-10(3)4)14(6,12(20)21)11(5)16(17,18)19/h9-11H,7-8H2,1-6H3,(H,20,21)(H,22,23)
InChIKeyFUNHXWDRWLPYQS-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.44
Rot. Bonds8

About 2-methyl-3,3-bis(2-methylpropyl)-2-(1,1,1-trifluoropropan-2-yl)butanedioic acid

2-methyl-3,3-bis(2-methylpropyl)-2-(1,1,1-trifluoropropan-2-yl)butanedioic acid (PubChem CID 118610891) has the molecular formula C16H27F3O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-methyl-3,3-bis(2-methylpropyl)-2-(1,1,1-trifluoropropan-2-yl)butanedioic acid.

Molecular Properties

Compound Name2-methyl-3,3-bis(2-methylpropyl)-2-(1,1,1-trifluoropropan-2-yl)butanedioic acid
PubChem CID118610891
Molecular FormulaC16H27F3O4
Molecular Weight340.38 g/mol
Exact Mass340.19
IUPAC Name2-methyl-3,3-bis(2-methylpropyl)-2-(1,1,1-trifluoropropan-2-yl)butanedioic acid
SMILESCC(C)CC(CC(C)C)(C(=O)O)C(C)(C(=O)O)C(C)C(F)(F)F
InChIInChI=1S/C16H27F3O4/c1-9(2)7-15(13(22)23,8-10(3)4)14(6,12(20)21)11(5)16(17,18)19/h9-11H,7-8H2,1-6H3,(H,20,21)(H,22,23)
InChIKeyFUNHXWDRWLPYQS-UHFFFAOYSA-N
XLogP4.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-methyl-3,3-bis(2-methylpropyl)-2-(1,1,1-trifluoropropan-2-yl)butanedioic 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

2,3-diethyl-2,3-bis(2-methylpropyl)butanedioic acid
CID 89048903
2,4-dimethyl-2-(trifluoromethyl)pentanoic acid
CID 83831473
2-carbamoyl-2,4-dimethylpentanoic acid
CID 114899918
(2S)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid
CID 139819668
2,3-ditert-butyl-2,3-bis(2-methylpropyl)butanedioic acid
CID 118610937
4,4-dimethyl-2-(trifluoromethyl)pentanoic acid
CID 58559804
2-(aminomethyl)-2,4-dimethylpentanoic acid
CID 106487145
acetic acid;2,2,4-trimethylpentane;hydrate
CID 159555520
2-tert-butylsulfanyl-4-methyl-2-(2-methylpropyl)pentanoic acid
CID 57248485
(2R)-4,4-difluoro-2-methylpentanoic acid
CID 156789470
(2R)-2-acetamido-2,4-dimethylpentanoic acid
CID 22858890
2,4-dimethyl-2-(2-methylpropylamino)pentanoic acid
CID 61001424

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,3-bis(2-methylpropyl)-2-(1,1,1-trifluoropropan-2-yl)butanedioic acid?
The IUPAC name of 2-methyl-3,3-bis(2-methylpropyl)-2-(1,1,1-trifluoropropan-2-yl)butanedioic acid (CID 118610891) is 2-methyl-3,3-bis(2-methylpropyl)-2-(1,1,1-trifluoropropan-2-yl)butanedioic acid.
What is the SMILES notation for 2-methyl-3,3-bis(2-methylpropyl)-2-(1,1,1-trifluoropropan-2-yl)butanedioic acid?
The canonical SMILES for 2-methyl-3,3-bis(2-methylpropyl)-2-(1,1,1-trifluoropropan-2-yl)butanedioic acid is CC(C)CC(CC(C)C)(C(=O)O)C(C)(C(=O)O)C(C)C(F)(F)F.
What is the InChIKey of 2-methyl-3,3-bis(2-methylpropyl)-2-(1,1,1-trifluoropropan-2-yl)butanedioic acid?
The InChIKey is FUNHXWDRWLPYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3O4/c1-9(2)7-15(13(22)23,8-10(3)4)14(6,12(20)21)11(5)16(17,18)19/h9-11H,7-8H2,1-6H3,(H,20,21)(H,22,23).
What are the key properties of 2-methyl-3,3-bis(2-methylpropyl)-2-(1,1,1-trifluoropropan-2-yl)butanedioic acid?
2-methyl-3,3-bis(2-methylpropyl)-2-(1,1,1-trifluoropropan-2-yl)butanedioic acid has a molecular weight of 340.38 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,3-bis(2-methylpropyl)-2-(1,1,1-trifluoropropan-2-yl)butanedioic acid is sourced from PubChem (CID 118610891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).