tert-butyl 2-hydroxy-4,4-dimethylpentanoate

C11H22O3 — CID 139995556

IUPACtert-butyl 2-hydroxy-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H22O3/c1-10(2,3)7-8(12)9(13)14-11(4,5)6/h8,12H,7H2,1-6H3
InChIKeyYPPZPUMCPBVDPU-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.13
Rot. Bonds2

About tert-butyl 2-hydroxy-4,4-dimethylpentanoate

tert-butyl 2-hydroxy-4,4-dimethylpentanoate (PubChem CID 139995556) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-4,4-dimethylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-hydroxy-4,4-dimethylpentanoate
PubChem CID139995556
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Nametert-butyl 2-hydroxy-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H22O3/c1-10(2,3)7-8(12)9(13)14-11(4,5)6/h8,12H,7H2,1-6H3
InChIKeyYPPZPUMCPBVDPU-UHFFFAOYSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-hydroxy-4,4-dimethylpentanoate
CID 59424547
tert-butyl 2,3-dihydroxypropanoate
CID 22035660
tert-butyl (2R)-2-hydroxy-4-oxopentanoate
CID 122681724
tert-butyl 2,3-dihydroxypropanoate;hydrate
CID 141006669
tert-butyl 2,4,4-trimethylpentanoate
CID 89244409
tert-butyl (2R)-2-hydroxypentanoate
CID 90988150
tert-butyl (2R)-2-hydroxy-5-methyl-4-methylidenehex-5-enoate
CID 101239216
tert-butyl (2R)-2-aminobutanoate
CID 13283520
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
tert-butyl (2S)-2-(aminomethyl)-4-hydroxy-4-methylpentanoate
CID 89058843
tert-butyl (2R)-2-amino-3-fluoropropanoate;hydrochloride
CID 171363962
tert-butyl 4-[(2-amino-2-methylpropyl)amino]-2-hydroxybutanoate
CID 87126706

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroxy-4,4-dimethylpentanoate?
The IUPAC name of tert-butyl 2-hydroxy-4,4-dimethylpentanoate (CID 139995556) is tert-butyl 2-hydroxy-4,4-dimethylpentanoate.
What is the SMILES notation for tert-butyl 2-hydroxy-4,4-dimethylpentanoate?
The canonical SMILES for tert-butyl 2-hydroxy-4,4-dimethylpentanoate is CC(C)(C)CC(O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-hydroxy-4,4-dimethylpentanoate?
The InChIKey is YPPZPUMCPBVDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-10(2,3)7-8(12)9(13)14-11(4,5)6/h8,12H,7H2,1-6H3.
What are the key properties of tert-butyl 2-hydroxy-4,4-dimethylpentanoate?
tert-butyl 2-hydroxy-4,4-dimethylpentanoate has a molecular weight of 202.29 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hydroxy-4,4-dimethylpentanoate is sourced from PubChem (CID 139995556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).