3-hydroxypropyl 3-hydroxy-2,2-dimethylpropanoate

C8H16O4 — CID 56633578

IUPAC3-hydroxypropyl 3-hydroxy-2,2-dimethylpropanoate
SMILESCC(C)(CO)C(=O)OCCCO
InChIInChI=1S/C8H16O4/c1-8(2,6-10)7(11)12-5-3-4-9/h9-10H,3-6H2,1-2H3
InChIKeyJBZXHULYWVMNPC-UHFFFAOYSA-N
MW176.21 g/mol
LogP-0.07
Rot. Bonds5

About 3-hydroxypropyl 3-hydroxy-2,2-dimethylpropanoate

3-hydroxypropyl 3-hydroxy-2,2-dimethylpropanoate (PubChem CID 56633578) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 3-hydroxypropyl 3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-hydroxypropyl 3-hydroxy-2,2-dimethylpropanoate
PubChem CID56633578
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name3-hydroxypropyl 3-hydroxy-2,2-dimethylpropanoate
SMILESCC(C)(CO)C(=O)OCCCO
InChIInChI=1S/C8H16O4/c1-8(2,6-10)7(11)12-5-3-4-9/h9-10H,3-6H2,1-2H3
InChIKeyJBZXHULYWVMNPC-UHFFFAOYSA-N
XLogP-0.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyethoxy)ethyl 3-hydroxy-2,2-dimethylpropanoate
CID 18552285
3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 2,2-dimethylbutanoate
CID 140829607
3-hydroxypropyl 2,2-diethylbutanoate
CID 174412834
(4-hydroxy-2,2-dimethylbutyl) 3-hydroxy-2,2-dimethylpropanoate
CID 54059951
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
3-sulfanylpropyl 2,2-dimethylbutanoate
CID 89322969
2-hydroxyethyl 2,2-dimethylhexanoate
CID 59773865
[6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate
CID 165092850
pentyl 2,2-dimethylbutanoate
CID 59940538
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
2-(5-chloro-2,2-dimethylpentanoyl)oxyethyl 5-chloro-2,2-dimethylpentanoate
CID 19745520
tridecyl 2,2-dimethylbutanoate
CID 59651442

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 3-hydroxy-2,2-dimethylpropanoate?
The IUPAC name of 3-hydroxypropyl 3-hydroxy-2,2-dimethylpropanoate (CID 56633578) is 3-hydroxypropyl 3-hydroxy-2,2-dimethylpropanoate.
What is the SMILES notation for 3-hydroxypropyl 3-hydroxy-2,2-dimethylpropanoate?
The canonical SMILES for 3-hydroxypropyl 3-hydroxy-2,2-dimethylpropanoate is CC(C)(CO)C(=O)OCCCO.
What is the InChIKey of 3-hydroxypropyl 3-hydroxy-2,2-dimethylpropanoate?
The InChIKey is JBZXHULYWVMNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-8(2,6-10)7(11)12-5-3-4-9/h9-10H,3-6H2,1-2H3.
What are the key properties of 3-hydroxypropyl 3-hydroxy-2,2-dimethylpropanoate?
3-hydroxypropyl 3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 176.21 g/mol, XLogP of -0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 56633578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).