[2-hydroxy-3-(2-hydroxyethoxy)propyl] 2,2-dimethylhexanoate

C13H26O5 — CID 90206824

IUPAC[2-hydroxy-3-(2-hydroxyethoxy)propyl] 2,2-dimethylhexanoate
SMILESCCCCC(C)(C)C(=O)OCC(O)COCCO
InChIInChI=1S/C13H26O5/c1-4-5-6-13(2,3)12(16)18-10-11(15)9-17-8-7-14/h11,14-15H,4-10H2,1-3H3
InChIKeyHMIQTOFVCXTZIA-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.12
Rot. Bonds10

About [2-hydroxy-3-(2-hydroxyethoxy)propyl] 2,2-dimethylhexanoate

[2-hydroxy-3-(2-hydroxyethoxy)propyl] 2,2-dimethylhexanoate (PubChem CID 90206824) has the molecular formula C13H26O5 and a molecular weight of 262.35 g/mol. Its IUPAC name is [2-hydroxy-3-(2-hydroxyethoxy)propyl] 2,2-dimethylhexanoate.

Molecular Properties

Compound Name[2-hydroxy-3-(2-hydroxyethoxy)propyl] 2,2-dimethylhexanoate
PubChem CID90206824
Molecular FormulaC13H26O5
Molecular Weight262.35 g/mol
Exact Mass262.18
IUPAC Name[2-hydroxy-3-(2-hydroxyethoxy)propyl] 2,2-dimethylhexanoate
SMILESCCCCC(C)(C)C(=O)OCC(O)COCCO
InChIInChI=1S/C13H26O5/c1-4-5-6-13(2,3)12(16)18-10-11(15)9-17-8-7-14/h11,14-15H,4-10H2,1-3H3
InChIKeyHMIQTOFVCXTZIA-UHFFFAOYSA-N
XLogP1.12
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.12
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-hydroxyethyl 2,2-dimethylhexanoate
CID 59773865
1-hexadecoxy-3-(2-hydroxyethoxy)propan-2-ol
CID 165348602
[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 162488757
2-methylpropyl 2,2-dimethylheptanoate
CID 58096950
propyl 2,2-dimethylhexadecanoate
CID 57107993
(3-butoxy-2-hydroxypropyl) 2-hydroxyacetate
CID 121335486
acetic acid;1-(2-hydroxyethoxy)hexan-2-ol
CID 87319718
2-[2-[2-[2-[2-hydroxy-3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl octanoate
CID 176765615
bis(2-heptylnonyl) 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate
CID 169321403
(2-hydroxy-3-prop-2-enoxypropyl) 2-methyl-2-propylhexanoate
CID 169099011
3-aminopropyl 2,2-dimethylhexanoate
CID 130456484
[2-hydroxy-3-(2-hydroxyethoxy)propyl] (E)-octadec-9-enoate
CID 53260300

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(2-hydroxyethoxy)propyl] 2,2-dimethylhexanoate?
The IUPAC name of [2-hydroxy-3-(2-hydroxyethoxy)propyl] 2,2-dimethylhexanoate (CID 90206824) is [2-hydroxy-3-(2-hydroxyethoxy)propyl] 2,2-dimethylhexanoate.
What is the SMILES notation for [2-hydroxy-3-(2-hydroxyethoxy)propyl] 2,2-dimethylhexanoate?
The canonical SMILES for [2-hydroxy-3-(2-hydroxyethoxy)propyl] 2,2-dimethylhexanoate is CCCCC(C)(C)C(=O)OCC(O)COCCO.
What is the InChIKey of [2-hydroxy-3-(2-hydroxyethoxy)propyl] 2,2-dimethylhexanoate?
The InChIKey is HMIQTOFVCXTZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O5/c1-4-5-6-13(2,3)12(16)18-10-11(15)9-17-8-7-14/h11,14-15H,4-10H2,1-3H3.
What are the key properties of [2-hydroxy-3-(2-hydroxyethoxy)propyl] 2,2-dimethylhexanoate?
[2-hydroxy-3-(2-hydroxyethoxy)propyl] 2,2-dimethylhexanoate has a molecular weight of 262.35 g/mol, XLogP of 1.12, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2-hydroxyethoxy)propyl] 2,2-dimethylhexanoate is sourced from PubChem (CID 90206824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).