hexyl 2-hydroxypropanoate;2-hydroxy-2-methyloctanoic acid

C18H36O6 — CID 175941066

IUPAChexyl 2-hydroxypropanoate;2-hydroxy-2-methyloctanoic acid
SMILESCCCCCCC(C)(O)C(=O)O.CCCCCCOC(=O)C(C)O
InChIInChI=1S/2C9H18O3/c1-3-4-5-6-7-9(2,12)8(10)11;1-3-4-5-6-7-12-9(11)8(2)10/h12H,3-7H2,1-2H3,(H,10,11);8,10H,3-7H2,1-2H3
InChIKeyDVQQOVSQKGUFOX-UHFFFAOYSA-N
MW348.48 g/mol
LogP3.28
Rot. Bonds12

About hexyl 2-hydroxypropanoate;2-hydroxy-2-methyloctanoic acid

hexyl 2-hydroxypropanoate;2-hydroxy-2-methyloctanoic acid (PubChem CID 175941066) has the molecular formula C18H36O6 and a molecular weight of 348.48 g/mol. Its IUPAC name is hexyl 2-hydroxypropanoate;2-hydroxy-2-methyloctanoic acid.

Molecular Properties

Compound Namehexyl 2-hydroxypropanoate;2-hydroxy-2-methyloctanoic acid
PubChem CID175941066
Molecular FormulaC18H36O6
Molecular Weight348.48 g/mol
Exact Mass348.25
IUPAC Namehexyl 2-hydroxypropanoate;2-hydroxy-2-methyloctanoic acid
SMILESCCCCCCC(C)(O)C(=O)O.CCCCCCOC(=O)C(C)O
InChIInChI=1S/2C9H18O3/c1-3-4-5-6-7-9(2,12)8(10)11;1-3-4-5-6-7-12-9(11)8(2)10/h12H,3-7H2,1-2H3,(H,10,11);8,10H,3-7H2,1-2H3
InChIKeyDVQQOVSQKGUFOX-UHFFFAOYSA-N
XLogP3.28
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octadecyl 2-hydroxypropanoate;zinc
CID 174699116
lithium;hexadecyl 2-hydroxypropanoate;hydride
CID 174573457
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
tetradecyl 2-hydroxypropanoate;tetradecyl tetradecanoate
CID 89266925
2-(2-octoxyethoxy)ethyl 2-hydroxypropanoate
CID 122514665
2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethyl 2-hydroxypropanoate
CID 56949346
hexyl 2-hydroxy-3,3-dimethylbutanoate
CID 174403415
pentyl 2-hydroxy-2-methylhexanoate
CID 118322754
2-(1-hexoxy-1-oxopropan-2-yl)hexanoic acid
CID 141208377
1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate;methane
CID 159653513
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962

Frequently Asked Questions

What is the IUPAC name of hexyl 2-hydroxypropanoate;2-hydroxy-2-methyloctanoic acid?
The IUPAC name of hexyl 2-hydroxypropanoate;2-hydroxy-2-methyloctanoic acid (CID 175941066) is hexyl 2-hydroxypropanoate;2-hydroxy-2-methyloctanoic acid.
What is the SMILES notation for hexyl 2-hydroxypropanoate;2-hydroxy-2-methyloctanoic acid?
The canonical SMILES for hexyl 2-hydroxypropanoate;2-hydroxy-2-methyloctanoic acid is CCCCCCC(C)(O)C(=O)O.CCCCCCOC(=O)C(C)O.
What is the InChIKey of hexyl 2-hydroxypropanoate;2-hydroxy-2-methyloctanoic acid?
The InChIKey is DVQQOVSQKGUFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H18O3/c1-3-4-5-6-7-9(2,12)8(10)11;1-3-4-5-6-7-12-9(11)8(2)10/h12H,3-7H2,1-2H3,(H,10,11);8,10H,3-7H2,1-2H3.
What are the key properties of hexyl 2-hydroxypropanoate;2-hydroxy-2-methyloctanoic acid?
hexyl 2-hydroxypropanoate;2-hydroxy-2-methyloctanoic acid has a molecular weight of 348.48 g/mol, XLogP of 3.28, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-hydroxypropanoate;2-hydroxy-2-methyloctanoic acid is sourced from PubChem (CID 175941066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).