1-hydroxybutan-2-yl 2,2-dimethylpropanoate;2-hydroxybutyl 2,2-dimethylpropanoate

C18H36O6 — CID 91117919

IUPAC1-hydroxybutan-2-yl 2,2-dimethylpropanoate;2-hydroxybutyl 2,2-dimethylpropanoate
SMILESCCC(CO)OC(=O)C(C)(C)C.CCC(O)COC(=O)C(C)(C)C
InChIInChI=1S/2C9H18O3/c1-5-7(10)6-12-8(11)9(2,3)4;1-5-7(6-10)12-8(11)9(2,3)4/h2*7,10H,5-6H2,1-4H3
InChIKeyYUZZLVWDRJZHNC-UHFFFAOYSA-N
MW348.48 g/mol
LogP2.69
Rot. Bonds6

About 1-hydroxybutan-2-yl 2,2-dimethylpropanoate;2-hydroxybutyl 2,2-dimethylpropanoate

1-hydroxybutan-2-yl 2,2-dimethylpropanoate;2-hydroxybutyl 2,2-dimethylpropanoate (PubChem CID 91117919) has the molecular formula C18H36O6 and a molecular weight of 348.48 g/mol. Its IUPAC name is 1-hydroxybutan-2-yl 2,2-dimethylpropanoate;2-hydroxybutyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1-hydroxybutan-2-yl 2,2-dimethylpropanoate;2-hydroxybutyl 2,2-dimethylpropanoate
PubChem CID91117919
Molecular FormulaC18H36O6
Molecular Weight348.48 g/mol
Exact Mass348.25
IUPAC Name1-hydroxybutan-2-yl 2,2-dimethylpropanoate;2-hydroxybutyl 2,2-dimethylpropanoate
SMILESCCC(CO)OC(=O)C(C)(C)C.CCC(O)COC(=O)C(C)(C)C
InChIInChI=1S/2C9H18O3/c1-5-7(10)6-12-8(11)9(2,3)4;1-5-7(6-10)12-8(11)9(2,3)4/h2*7,10H,5-6H2,1-4H3
InChIKeyYUZZLVWDRJZHNC-UHFFFAOYSA-N
XLogP2.69
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

pentan-3-yl 2,2-dimethylpropanoate
CID 58621886
[(2R)-1-acetyloxy-3-hydroxypropan-2-yl] 2,2-dimethylpropanoate
CID 102240504
ethane;bis(1-hydroxybutan-2-yl 2,2-dimethylpropanoate);bis(2-hydroxybutyl 2,2-dimethylpropanoate);2-(2-hydroxyethoxycarbonyloxy)butyl methyl carbonate;bis(2-hydroxyethyl 2,2-dimethylpropanoate);2-hydroxyethyl 2-(1-methoxycarbonyloxybutan-2-yloxy)-2-methylpropanoate;tetrakis(methyl 1-[(2-methylpropan-2-yl)oxy]butan-2-yl carbonate);tetrakis(methyl 2-[(2-methylpropan-2-yl)oxy]butyl carbonate);tetrakis(methyl 2-[(2-methylpropan-2-yl)oxy]ethyl carbonate);octakis(yttrium)
CID 160831033
CID 174141787
CID 174141787
2-methylbutyl 2,2-dimethylpropanoate
CID 20746726
2-(2,2,2-trifluoroacetyl)oxybutyl 2,2,2-trifluoroacetate
CID 14535336
1,3-bis(trifluoromethoxy)propan-2-yl 2,2-dimethylpropanoate
CID 146641183
(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylpropanoate
CID 88553143
[(2S,4S)-3-acetyloxy-2,4-bis(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)pentyl] 2,2-dimethylpropanoate
CID 122405883
[3-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2,2-dimethylpropanoate
CID 59464527
2-[2-(2-hydroxybutoxy)butoxy]butan-1-ol
CID 22568338
[(2S)-2-[2-[[(2S)-1-(2,2-dimethylpropanoyloxy)butan-2-yl]amino]ethylamino]butyl] 2,2-dimethylpropanoate
CID 171348747

Frequently Asked Questions

What is the IUPAC name of 1-hydroxybutan-2-yl 2,2-dimethylpropanoate;2-hydroxybutyl 2,2-dimethylpropanoate?
The IUPAC name of 1-hydroxybutan-2-yl 2,2-dimethylpropanoate;2-hydroxybutyl 2,2-dimethylpropanoate (CID 91117919) is 1-hydroxybutan-2-yl 2,2-dimethylpropanoate;2-hydroxybutyl 2,2-dimethylpropanoate.
What is the SMILES notation for 1-hydroxybutan-2-yl 2,2-dimethylpropanoate;2-hydroxybutyl 2,2-dimethylpropanoate?
The canonical SMILES for 1-hydroxybutan-2-yl 2,2-dimethylpropanoate;2-hydroxybutyl 2,2-dimethylpropanoate is CCC(CO)OC(=O)C(C)(C)C.CCC(O)COC(=O)C(C)(C)C.
What is the InChIKey of 1-hydroxybutan-2-yl 2,2-dimethylpropanoate;2-hydroxybutyl 2,2-dimethylpropanoate?
The InChIKey is YUZZLVWDRJZHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H18O3/c1-5-7(10)6-12-8(11)9(2,3)4;1-5-7(6-10)12-8(11)9(2,3)4/h2*7,10H,5-6H2,1-4H3.
What are the key properties of 1-hydroxybutan-2-yl 2,2-dimethylpropanoate;2-hydroxybutyl 2,2-dimethylpropanoate?
1-hydroxybutan-2-yl 2,2-dimethylpropanoate;2-hydroxybutyl 2,2-dimethylpropanoate has a molecular weight of 348.48 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybutan-2-yl 2,2-dimethylpropanoate;2-hydroxybutyl 2,2-dimethylpropanoate is sourced from PubChem (CID 91117919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).