[(2R)-3,3-dimethylbutan-2-yl] 4-hydroxy-3,3-bis(hydroxymethyl)butanoate

C12H24O5 — CID 161294071

IUPAC[(2R)-3,3-dimethylbutan-2-yl] 4-hydroxy-3,3-bis(hydroxymethyl)butanoate
SMILESC[C@@H](OC(=O)CC(CO)(CO)CO)C(C)(C)C
InChIInChI=1S/C12H24O5/c1-9(11(2,3)4)17-10(16)5-12(6-13,7-14)8-15/h9,13-15H,5-8H2,1-4H3/t9-/m1/s1
InChIKeyINZHBPSWQKLTSU-SECBINFHSA-N
MW248.32 g/mol
LogP0.32
Rot. Bonds6

About [(2R)-3,3-dimethylbutan-2-yl] 4-hydroxy-3,3-bis(hydroxymethyl)butanoate

[(2R)-3,3-dimethylbutan-2-yl] 4-hydroxy-3,3-bis(hydroxymethyl)butanoate (PubChem CID 161294071) has the molecular formula C12H24O5 and a molecular weight of 248.32 g/mol. Its IUPAC name is [(2R)-3,3-dimethylbutan-2-yl] 4-hydroxy-3,3-bis(hydroxymethyl)butanoate.

Molecular Properties

Compound Name[(2R)-3,3-dimethylbutan-2-yl] 4-hydroxy-3,3-bis(hydroxymethyl)butanoate
PubChem CID161294071
Molecular FormulaC12H24O5
Molecular Weight248.32 g/mol
Exact Mass248.16
IUPAC Name[(2R)-3,3-dimethylbutan-2-yl] 4-hydroxy-3,3-bis(hydroxymethyl)butanoate
SMILESC[C@@H](OC(=O)CC(CO)(CO)CO)C(C)(C)C
InChIInChI=1S/C12H24O5/c1-9(11(2,3)4)17-10(16)5-12(6-13,7-14)8-15/h9,13-15H,5-8H2,1-4H3/t9-/m1/s1
InChIKeyINZHBPSWQKLTSU-SECBINFHSA-N
XLogP0.32
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

bis(3,3-dimethylbutan-2-yl) pentanedioate
CID 87993219
[(2R)-1,5-bis[[(2R)-3,3-dimethylbutan-2-yl]oxy]-1,5-dioxopentan-2-yl]azanium
CID 2037335
5-O-(3,3-dimethylbutan-2-yl) 1-O-ethyl pentanedioate
CID 91718042
4-O-(3,3-dimethylbutan-2-yl) 1-O-propyl butanedioate
CID 91702542
phosphanyl 4-hydroxy-3,3-bis(hydroxymethyl)butanoate
CID 87655278
[1-(3,3-dimethylbutan-2-yloxy)-1-oxopropan-2-yl] 2-methylpropanoate
CID 157440334
6-O-(3,3-dimethylbutan-2-yl) 1-O-(4-methylpentyl) hexanedioate
CID 91713968
5-O-(3,3-dimethylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708282
1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate
CID 91717917
3,3-dimethylbutan-2-yl 3-propylsulfanylbutanoate
CID 88944056
(1-hydroxy-2-methylpropan-2-yl) 2-methylpropanoate
CID 123371841
1-iodoethyl 3,3-dimethylbutanoate
CID 18929064

Frequently Asked Questions

What is the IUPAC name of [(2R)-3,3-dimethylbutan-2-yl] 4-hydroxy-3,3-bis(hydroxymethyl)butanoate?
The IUPAC name of [(2R)-3,3-dimethylbutan-2-yl] 4-hydroxy-3,3-bis(hydroxymethyl)butanoate (CID 161294071) is [(2R)-3,3-dimethylbutan-2-yl] 4-hydroxy-3,3-bis(hydroxymethyl)butanoate.
What is the SMILES notation for [(2R)-3,3-dimethylbutan-2-yl] 4-hydroxy-3,3-bis(hydroxymethyl)butanoate?
The canonical SMILES for [(2R)-3,3-dimethylbutan-2-yl] 4-hydroxy-3,3-bis(hydroxymethyl)butanoate is C[C@@H](OC(=O)CC(CO)(CO)CO)C(C)(C)C.
What is the InChIKey of [(2R)-3,3-dimethylbutan-2-yl] 4-hydroxy-3,3-bis(hydroxymethyl)butanoate?
The InChIKey is INZHBPSWQKLTSU-SECBINFHSA-N. The full InChI is InChI=1S/C12H24O5/c1-9(11(2,3)4)17-10(16)5-12(6-13,7-14)8-15/h9,13-15H,5-8H2,1-4H3/t9-/m1/s1.
What are the key properties of [(2R)-3,3-dimethylbutan-2-yl] 4-hydroxy-3,3-bis(hydroxymethyl)butanoate?
[(2R)-3,3-dimethylbutan-2-yl] 4-hydroxy-3,3-bis(hydroxymethyl)butanoate has a molecular weight of 248.32 g/mol, XLogP of 0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3,3-dimethylbutan-2-yl] 4-hydroxy-3,3-bis(hydroxymethyl)butanoate is sourced from PubChem (CID 161294071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).