4-hydroxyhexyl 2-hydroxypropanoate

C9H18O4 — CID 87122332

IUPAC4-hydroxyhexyl 2-hydroxypropanoate
SMILESCCC(O)CCCOC(=O)C(C)O
InChIInChI=1S/C9H18O4/c1-3-8(11)5-4-6-13-9(12)7(2)10/h7-8,10-11H,3-6H2,1-2H3
InChIKeyOQHYUGGIXRFKOH-UHFFFAOYSA-N
MW190.24 g/mol
LogP0.46
Rot. Bonds6

About 4-hydroxyhexyl 2-hydroxypropanoate

4-hydroxyhexyl 2-hydroxypropanoate (PubChem CID 87122332) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 4-hydroxyhexyl 2-hydroxypropanoate.

Molecular Properties

Compound Name4-hydroxyhexyl 2-hydroxypropanoate
PubChem CID87122332
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name4-hydroxyhexyl 2-hydroxypropanoate
SMILESCCC(O)CCCOC(=O)C(C)O
InChIInChI=1S/C9H18O4/c1-3-8(11)5-4-6-13-9(12)7(2)10/h7-8,10-11H,3-6H2,1-2H3
InChIKeyOQHYUGGIXRFKOH-UHFFFAOYSA-N
XLogP0.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.46
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

4-hydroxyheptyl 2-hydroxypropanoate
CID 91538962
4-ethoxybutyl 2-hydroxypropanoate
CID 151280591
octadecyl 2-hydroxypropanoate;zinc
CID 174699116
lithium;hexadecyl 2-hydroxypropanoate;hydride
CID 174573457
bis(4-hydroxyhexyl) benzene-1,2-dicarboxylate
CID 175223027
nonane-3,7-diol
CID 22141483
butanoic acid;butyl 2-hydroxypropanoate
CID 87633857
2-hydroxyethyl (2R)-2-hydroxypropanoate
CID 14273570
2,6-dihydroxyoctyl acetate
CID 58013533
6-(2-hydroxyacetyl)oxyhexyl 2-hydroxypropanoate
CID 24937980
tetradecyl 2-hydroxypropanoate;tetradecyl tetradecanoate
CID 89266925
bis(3,6-dihydroxyoctyl) carbonate
CID 146442796

Frequently Asked Questions

What is the IUPAC name of 4-hydroxyhexyl 2-hydroxypropanoate?
The IUPAC name of 4-hydroxyhexyl 2-hydroxypropanoate (CID 87122332) is 4-hydroxyhexyl 2-hydroxypropanoate.
What is the SMILES notation for 4-hydroxyhexyl 2-hydroxypropanoate?
The canonical SMILES for 4-hydroxyhexyl 2-hydroxypropanoate is CCC(O)CCCOC(=O)C(C)O.
What is the InChIKey of 4-hydroxyhexyl 2-hydroxypropanoate?
The InChIKey is OQHYUGGIXRFKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-3-8(11)5-4-6-13-9(12)7(2)10/h7-8,10-11H,3-6H2,1-2H3.
What are the key properties of 4-hydroxyhexyl 2-hydroxypropanoate?
4-hydroxyhexyl 2-hydroxypropanoate has a molecular weight of 190.24 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxyhexyl 2-hydroxypropanoate is sourced from PubChem (CID 87122332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).