6-butoxyhexyl 2-hydroxyacetate

C12H24O4 — CID 151151015

IUPAC6-butoxyhexyl 2-hydroxyacetate
SMILESCCCCOCCCCCCOC(=O)CO
InChIInChI=1S/C12H24O4/c1-2-3-8-15-9-6-4-5-7-10-16-12(14)11-13/h13H,2-11H2,1H3
InChIKeyMYFLCTWVMWLKHV-UHFFFAOYSA-N
MW232.32 g/mol
LogP1.90
Rot. Bonds11

About 6-butoxyhexyl 2-hydroxyacetate

6-butoxyhexyl 2-hydroxyacetate (PubChem CID 151151015) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is 6-butoxyhexyl 2-hydroxyacetate.

Molecular Properties

Compound Name6-butoxyhexyl 2-hydroxyacetate
PubChem CID151151015
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Name6-butoxyhexyl 2-hydroxyacetate
SMILESCCCCOCCCCCCOC(=O)CO
InChIInChI=1S/C12H24O4/c1-2-3-8-15-9-6-4-5-7-10-16-12(14)11-13/h13H,2-11H2,1H3
InChIKeyMYFLCTWVMWLKHV-UHFFFAOYSA-N
XLogP1.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexacosyl 2-hydroxyacetate
CID 156789960
CID 87119570
CID 87119570
sodium;hydride;tetradecyl 2-hydroxyacetate
CID 174584352
magnesium;butyl 2-hydroxyacetate;hydride
CID 173215691
hexadecyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469559
butyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121469779
hexyl 3-heptoxypropanoate
CID 101325522
6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate
CID 91692824
hexadecyl 4-(2-decoxyethoxy)butanoate
CID 121470350
octadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate
CID 121470527
nonyl 4-(2-pentoxyethoxy)butanoate
CID 121470464
octadecyl 4-(2-heptoxyethoxy)butanoate
CID 121469384

Frequently Asked Questions

What is the IUPAC name of 6-butoxyhexyl 2-hydroxyacetate?
The IUPAC name of 6-butoxyhexyl 2-hydroxyacetate (CID 151151015) is 6-butoxyhexyl 2-hydroxyacetate.
What is the SMILES notation for 6-butoxyhexyl 2-hydroxyacetate?
The canonical SMILES for 6-butoxyhexyl 2-hydroxyacetate is CCCCOCCCCCCOC(=O)CO.
What is the InChIKey of 6-butoxyhexyl 2-hydroxyacetate?
The InChIKey is MYFLCTWVMWLKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4/c1-2-3-8-15-9-6-4-5-7-10-16-12(14)11-13/h13H,2-11H2,1H3.
What are the key properties of 6-butoxyhexyl 2-hydroxyacetate?
6-butoxyhexyl 2-hydroxyacetate has a molecular weight of 232.32 g/mol, XLogP of 1.90, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxyhexyl 2-hydroxyacetate is sourced from PubChem (CID 151151015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).