(3-hydroxy-2,2-dimethylpropyl) butanoate

C9H18O3 — CID 10654822

IUPAC(3-hydroxy-2,2-dimethylpropyl) butanoate
SMILESCCCC(=O)OCC(C)(C)CO
InChIInChI=1S/C9H18O3/c1-4-5-8(11)12-7-9(2,3)6-10/h10H,4-7H2,1-3H3
InChIKeyYDVKNPTZPPGBTN-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.35
Rot. Bonds5

About (3-hydroxy-2,2-dimethylpropyl) butanoate

(3-hydroxy-2,2-dimethylpropyl) butanoate (PubChem CID 10654822) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is (3-hydroxy-2,2-dimethylpropyl) butanoate.

Molecular Properties

Compound Name(3-hydroxy-2,2-dimethylpropyl) butanoate
PubChem CID10654822
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name(3-hydroxy-2,2-dimethylpropyl) butanoate
SMILESCCCC(=O)OCC(C)(C)CO
InChIInChI=1S/C9H18O3/c1-4-5-8(11)12-7-9(2,3)6-10/h10H,4-7H2,1-3H3
InChIKeyYDVKNPTZPPGBTN-UHFFFAOYSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-hydroxy-2,2-dimethylpropyl) 4,4,4-trifluorobutanoate
CID 162710728
2,2-dimethyloctyl butanoate
CID 126672367
butane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropyl hexanoate;ethane-1,2-diol
CID 173078579
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
3-butanoyloxy-2,2-dimethylpropanoic acid
CID 54315493
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745
6-O-(3-hydroxy-2,2-dimethylpropyl) 1-O-(6-hydroxyhexyl) hexanedioate
CID 58435885
[(2S)-2,3-diamino-2-methyl-3-oxopropyl] butanoate
CID 174658783
(3-hydroxy-2,2-dimethylpropyl) propyl carbonate
CID 18991113

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,2-dimethylpropyl) butanoate?
The IUPAC name of (3-hydroxy-2,2-dimethylpropyl) butanoate (CID 10654822) is (3-hydroxy-2,2-dimethylpropyl) butanoate.
What is the SMILES notation for (3-hydroxy-2,2-dimethylpropyl) butanoate?
The canonical SMILES for (3-hydroxy-2,2-dimethylpropyl) butanoate is CCCC(=O)OCC(C)(C)CO.
What is the InChIKey of (3-hydroxy-2,2-dimethylpropyl) butanoate?
The InChIKey is YDVKNPTZPPGBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-5-8(11)12-7-9(2,3)6-10/h10H,4-7H2,1-3H3.
What are the key properties of (3-hydroxy-2,2-dimethylpropyl) butanoate?
(3-hydroxy-2,2-dimethylpropyl) butanoate has a molecular weight of 174.24 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,2-dimethylpropyl) butanoate is sourced from PubChem (CID 10654822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).