3-hydroxypropyl 2,2-diethylbutanoate

C11H22O3 — CID 174412834

IUPAC3-hydroxypropyl 2,2-diethylbutanoate
SMILESCCC(CC)(CC)C(=O)OCCCO
InChIInChI=1S/C11H22O3/c1-4-11(5-2,6-3)10(13)14-9-7-8-12/h12H,4-9H2,1-3H3
InChIKeyMXZALNXTTSLGGC-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.13
Rot. Bonds7

About 3-hydroxypropyl 2,2-diethylbutanoate

3-hydroxypropyl 2,2-diethylbutanoate (PubChem CID 174412834) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is 3-hydroxypropyl 2,2-diethylbutanoate.

Molecular Properties

Compound Name3-hydroxypropyl 2,2-diethylbutanoate
PubChem CID174412834
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name3-hydroxypropyl 2,2-diethylbutanoate
SMILESCCC(CC)(CC)C(=O)OCCCO
InChIInChI=1S/C11H22O3/c1-4-11(5-2,6-3)10(13)14-9-7-8-12/h12H,4-9H2,1-3H3
InChIKeyMXZALNXTTSLGGC-UHFFFAOYSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptadecyl 2,2-bis(hydroxymethyl)butanoate
CID 90164651
azane;butyl 2,2-diethylbutanoate;N,N-dimethylmethanamine
CID 174553144
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 3-hydroxy-2,2-dimethylpropanoate
CID 56633578
2-hydroxyethyl 2,2-diethyloctanoate
CID 164897952
hexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
CID 139170510
bis(6-hydroxyhexyl) carbonate;2,2-bis(hydroxymethyl)butanoic acid
CID 159702607
butyl 2-butyl-2-(sulfanylmethyl)hexanoate
CID 175260978
(2-decoxycarbonyl-2-ethylbutyl)phosphonic acid
CID 87375478
3-sulfanylpropyl 2,2-dimethylbutanoate
CID 89322969
octyl 2,2-dioctyldecanoate
CID 90110447
hexyl 2,2-dihexyloctanoate
CID 90110386

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 2,2-diethylbutanoate?
The IUPAC name of 3-hydroxypropyl 2,2-diethylbutanoate (CID 174412834) is 3-hydroxypropyl 2,2-diethylbutanoate.
What is the SMILES notation for 3-hydroxypropyl 2,2-diethylbutanoate?
The canonical SMILES for 3-hydroxypropyl 2,2-diethylbutanoate is CCC(CC)(CC)C(=O)OCCCO.
What is the InChIKey of 3-hydroxypropyl 2,2-diethylbutanoate?
The InChIKey is MXZALNXTTSLGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-4-11(5-2,6-3)10(13)14-9-7-8-12/h12H,4-9H2,1-3H3.
What are the key properties of 3-hydroxypropyl 2,2-diethylbutanoate?
3-hydroxypropyl 2,2-diethylbutanoate has a molecular weight of 202.29 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 2,2-diethylbutanoate is sourced from PubChem (CID 174412834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).