(3,3,3-trihydroxy-2,2-dimethylpropyl) propanoate

C8H16O5 — CID 174818490

IUPAC(3,3,3-trihydroxy-2,2-dimethylpropyl) propanoate
SMILESCCC(=O)OCC(C)(C)C(O)(O)O
InChIInChI=1S/C8H16O5/c1-4-6(9)13-5-7(2,3)8(10,11)12/h10-12H,4-5H2,1-3H3
InChIKeyYYZRONOKVJNGKL-UHFFFAOYSA-N
MW192.21 g/mol
LogP-0.40
Rot. Bonds4

About (3,3,3-trihydroxy-2,2-dimethylpropyl) propanoate

(3,3,3-trihydroxy-2,2-dimethylpropyl) propanoate (PubChem CID 174818490) has the molecular formula C8H16O5 and a molecular weight of 192.21 g/mol. Its IUPAC name is (3,3,3-trihydroxy-2,2-dimethylpropyl) propanoate.

Molecular Properties

Compound Name(3,3,3-trihydroxy-2,2-dimethylpropyl) propanoate
PubChem CID174818490
Molecular FormulaC8H16O5
Molecular Weight192.21 g/mol
Exact Mass192.10
IUPAC Name(3,3,3-trihydroxy-2,2-dimethylpropyl) propanoate
SMILESCCC(=O)OCC(C)(C)C(O)(O)O
InChIInChI=1S/C8H16O5/c1-4-6(9)13-5-7(2,3)8(10,11)12/h10-12H,4-5H2,1-3H3
InChIKeyYYZRONOKVJNGKL-UHFFFAOYSA-N
XLogP-0.40
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-2-(propanoyloxymethyl)butyl] propanoate
CID 89167745
2,2,2-triaminoethyl propanoate
CID 163440168
[(2S)-2,3-diamino-2-methyl-3-oxopropyl] propanoate
CID 174658877
(3-acetyloxy-2,2-dimethylpropyl) propanoate
CID 20633683
[2-(formyloxymethyl)-2-methyl-3-propanoyloxypropyl] propanoate
CID 87346259
[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate
CID 22964769
2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate
CID 160951449
ethyl propanoate;methane
CID 161360642
alumane;ethyl propanoate
CID 174257559
[(2-methylpropan-2-yl)oxy-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate
CID 122697879
(2-methyl-3-oxopentan-2-yl)oxymethyl propanoate
CID 58877449
silylmethyl propanoate
CID 152513576

Frequently Asked Questions

What is the IUPAC name of (3,3,3-trihydroxy-2,2-dimethylpropyl) propanoate?
The IUPAC name of (3,3,3-trihydroxy-2,2-dimethylpropyl) propanoate (CID 174818490) is (3,3,3-trihydroxy-2,2-dimethylpropyl) propanoate.
What is the SMILES notation for (3,3,3-trihydroxy-2,2-dimethylpropyl) propanoate?
The canonical SMILES for (3,3,3-trihydroxy-2,2-dimethylpropyl) propanoate is CCC(=O)OCC(C)(C)C(O)(O)O.
What is the InChIKey of (3,3,3-trihydroxy-2,2-dimethylpropyl) propanoate?
The InChIKey is YYZRONOKVJNGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5/c1-4-6(9)13-5-7(2,3)8(10,11)12/h10-12H,4-5H2,1-3H3.
What are the key properties of (3,3,3-trihydroxy-2,2-dimethylpropyl) propanoate?
(3,3,3-trihydroxy-2,2-dimethylpropyl) propanoate has a molecular weight of 192.21 g/mol, XLogP of -0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,3-trihydroxy-2,2-dimethylpropyl) propanoate is sourced from PubChem (CID 174818490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).