hexyl 2-hydroxyhexanoate;hydrochloride

C12H25ClO3 — CID 174906603

IUPAChexyl 2-hydroxyhexanoate;hydrochloride
SMILESCCCCCCOC(=O)C(O)CCCC.Cl
InChIInChI=1S/C12H24O3.ClH/c1-3-5-7-8-10-15-12(14)11(13)9-6-4-2;/h11,13H,3-10H2,1-2H3;1H
InChIKeyGTYSNDSIPAGHGN-UHFFFAOYSA-N
MW252.78 g/mol
LogP3.08
Rot. Bonds9

About hexyl 2-hydroxyhexanoate;hydrochloride

hexyl 2-hydroxyhexanoate;hydrochloride (PubChem CID 174906603) has the molecular formula C12H25ClO3 and a molecular weight of 252.78 g/mol. Its IUPAC name is hexyl 2-hydroxyhexanoate;hydrochloride.

Molecular Properties

Compound Namehexyl 2-hydroxyhexanoate;hydrochloride
PubChem CID174906603
Molecular FormulaC12H25ClO3
Molecular Weight252.78 g/mol
Exact Mass252.15
IUPAC Namehexyl 2-hydroxyhexanoate;hydrochloride
SMILESCCCCCCOC(=O)C(O)CCCC.Cl
InChIInChI=1S/C12H24O3.ClH/c1-3-5-7-8-10-15-12(14)11(13)9-6-4-2;/h11,13H,3-10H2,1-2H3;1H
InChIKeyGTYSNDSIPAGHGN-UHFFFAOYSA-N
XLogP3.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.78
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octadecyl 2-hydroxydocosanoate
CID 22753830
octacosyl 2-hydroxyoctadecanoate
CID 152554946
5-hydroxyoctacosyl 2-hydroxyoctadecanoate
CID 160811798
8-hydroxyoctyl 2-hydroxyoctadecanoate
CID 88959227
tetradecyl 2,3-dihydroxypropanoate
CID 23624049
tridecyl 2,3-dihydroxypropanoate
CID 141488973
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
3-hydroxy-4-icosoxy-4-oxobutanoic acid
CID 150309299
tetradecyl 2-butylhexanoate
CID 91318887
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
ethyl 2-hydroxyheptanoate
CID 12743783
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962

Frequently Asked Questions

What is the IUPAC name of hexyl 2-hydroxyhexanoate;hydrochloride?
The IUPAC name of hexyl 2-hydroxyhexanoate;hydrochloride (CID 174906603) is hexyl 2-hydroxyhexanoate;hydrochloride.
What is the SMILES notation for hexyl 2-hydroxyhexanoate;hydrochloride?
The canonical SMILES for hexyl 2-hydroxyhexanoate;hydrochloride is CCCCCCOC(=O)C(O)CCCC.Cl.
What is the InChIKey of hexyl 2-hydroxyhexanoate;hydrochloride?
The InChIKey is GTYSNDSIPAGHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3.ClH/c1-3-5-7-8-10-15-12(14)11(13)9-6-4-2;/h11,13H,3-10H2,1-2H3;1H.
What are the key properties of hexyl 2-hydroxyhexanoate;hydrochloride?
hexyl 2-hydroxyhexanoate;hydrochloride has a molecular weight of 252.78 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-hydroxyhexanoate;hydrochloride is sourced from PubChem (CID 174906603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).