(3-butoxy-2-hydroxypropyl) 2-hydroxyacetate

C9H18O5 — CID 121335486

IUPAC(3-butoxy-2-hydroxypropyl) 2-hydroxyacetate
SMILESCCCCOCC(O)COC(=O)CO
InChIInChI=1S/C9H18O5/c1-2-3-4-13-6-8(11)7-14-9(12)5-10/h8,10-11H,2-7H2,1H3
InChIKeyCRGROAWENRVECM-UHFFFAOYSA-N
MW206.24 g/mol
LogP-0.30
Rot. Bonds8

About (3-butoxy-2-hydroxypropyl) 2-hydroxyacetate

(3-butoxy-2-hydroxypropyl) 2-hydroxyacetate (PubChem CID 121335486) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is (3-butoxy-2-hydroxypropyl) 2-hydroxyacetate.

Molecular Properties

Compound Name(3-butoxy-2-hydroxypropyl) 2-hydroxyacetate
PubChem CID121335486
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name(3-butoxy-2-hydroxypropyl) 2-hydroxyacetate
SMILESCCCCOCC(O)COC(=O)CO
InChIInChI=1S/C9H18O5/c1-2-3-4-13-6-8(11)7-14-9(12)5-10/h8,10-11H,2-7H2,1H3
InChIKeyCRGROAWENRVECM-UHFFFAOYSA-N
XLogP-0.30
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-3-[5-(2-hydroxy-3-propanoyloxypropoxy)pentoxy]propyl] propanoate
CID 160776856
(2R)-1-[2-(2-butoxyethoxy)ethoxy]-3-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ol
CID 92518845
(2R)-1-butoxy-3-methoxypropan-2-ol
CID 89035731
6-butoxyhexyl 2-hydroxyacetate
CID 151151015
1-butoxybutane;2-hydroxypropyl propanoate
CID 87504806
(2R)-1-amino-3-butoxypropan-2-ol
CID 34176667
[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] hexanoate
CID 169079692
[2-hydroxy-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl] octadecanoate
CID 172946289
(2R)-1-butoxybutan-2-ol
CID 27255938
[2-hydroxy-3-(2-hydroxyethoxy)propyl] (E)-octadec-9-enoate
CID 53260300
magnesium;butyl 2-hydroxyacetate;hydride
CID 173215691
(2S)-1-butoxypropan-2-ol
CID 54289557

Frequently Asked Questions

What is the IUPAC name of (3-butoxy-2-hydroxypropyl) 2-hydroxyacetate?
The IUPAC name of (3-butoxy-2-hydroxypropyl) 2-hydroxyacetate (CID 121335486) is (3-butoxy-2-hydroxypropyl) 2-hydroxyacetate.
What is the SMILES notation for (3-butoxy-2-hydroxypropyl) 2-hydroxyacetate?
The canonical SMILES for (3-butoxy-2-hydroxypropyl) 2-hydroxyacetate is CCCCOCC(O)COC(=O)CO.
What is the InChIKey of (3-butoxy-2-hydroxypropyl) 2-hydroxyacetate?
The InChIKey is CRGROAWENRVECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5/c1-2-3-4-13-6-8(11)7-14-9(12)5-10/h8,10-11H,2-7H2,1H3.
What are the key properties of (3-butoxy-2-hydroxypropyl) 2-hydroxyacetate?
(3-butoxy-2-hydroxypropyl) 2-hydroxyacetate has a molecular weight of 206.24 g/mol, XLogP of -0.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butoxy-2-hydroxypropyl) 2-hydroxyacetate is sourced from PubChem (CID 121335486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).