(3-hydroxy-2-methylbutyl) propanoate

C8H16O3 — CID 54448518

IUPAC(3-hydroxy-2-methylbutyl) propanoate
SMILESCCC(=O)OCC(C)C(C)O
InChIInChI=1S/C8H16O3/c1-4-8(10)11-5-6(2)7(3)9/h6-7,9H,4-5H2,1-3H3
InChIKeyWTHCLYMHABQGOM-UHFFFAOYSA-N
MW160.21 g/mol
LogP0.96
Rot. Bonds4

About (3-hydroxy-2-methylbutyl) propanoate

(3-hydroxy-2-methylbutyl) propanoate (PubChem CID 54448518) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is (3-hydroxy-2-methylbutyl) propanoate.

Molecular Properties

Compound Name(3-hydroxy-2-methylbutyl) propanoate
PubChem CID54448518
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name(3-hydroxy-2-methylbutyl) propanoate
SMILESCCC(=O)OCC(C)C(C)O
InChIInChI=1S/C8H16O3/c1-4-8(10)11-5-6(2)7(3)9/h6-7,9H,4-5H2,1-3H3
InChIKeyWTHCLYMHABQGOM-UHFFFAOYSA-N
XLogP0.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-hydroxy-2-sulfanylethyl) propanoate
CID 87972753
(2-methyl-3-oxobutyl) propanoate
CID 87670763
(2-hydroxy-3-propanoyloxypropyl) 2-methylbutanoate
CID 91017157
2-(ethylamino)propyl propanoate
CID 153018782
2-methylhexyl propanoate
CID 14933483
2-cyanopropyl propanoate
CID 126994397
1-butoxybutane;2-hydroxypropyl propanoate
CID 87504806
[2-hydroxy-3-tri(propan-2-yl)silyloxypropyl] propanoate
CID 101178492
(2,4-dimethyl-5-propanoyloxypentyl) 2-methylpropanoate
CID 139749090
butane-2,3-diol;pentyl propanoate
CID 21327819
[3-propanoyloxy-2-(propanoyloxymethoxy)propyl] propanoate
CID 10913266
(2S)-2-amino-3-propanoyloxypropanoic acid
CID 56621340

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-methylbutyl) propanoate?
The IUPAC name of (3-hydroxy-2-methylbutyl) propanoate (CID 54448518) is (3-hydroxy-2-methylbutyl) propanoate.
What is the SMILES notation for (3-hydroxy-2-methylbutyl) propanoate?
The canonical SMILES for (3-hydroxy-2-methylbutyl) propanoate is CCC(=O)OCC(C)C(C)O.
What is the InChIKey of (3-hydroxy-2-methylbutyl) propanoate?
The InChIKey is WTHCLYMHABQGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-4-8(10)11-5-6(2)7(3)9/h6-7,9H,4-5H2,1-3H3.
What are the key properties of (3-hydroxy-2-methylbutyl) propanoate?
(3-hydroxy-2-methylbutyl) propanoate has a molecular weight of 160.21 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-methylbutyl) propanoate is sourced from PubChem (CID 54448518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).