(2R,3S)-2-hexyl-3-hydroxydecanoate

C16H31O3- — CID 129320425

IUPAC(2R,3S)-2-hexyl-3-hydroxydecanoate
SMILESCCCCCCC[C@H](O)[C@@H](CCCCCC)C(=O)[O-]
InChIInChI=1S/C16H32O3/c1-3-5-7-9-11-13-15(17)14(16(18)19)12-10-8-6-4-2/h14-15,17H,3-13H2,1-2H3,(H,18,19)/p-1/t14-,15+/m1/s1
InChIKeyMAJPNCZLAWPPTG-CABCVRRESA-M
MW271.42 g/mol
LogP3.04
Rot. Bonds13

About (2R,3S)-2-hexyl-3-hydroxydecanoate

(2R,3S)-2-hexyl-3-hydroxydecanoate (PubChem CID 129320425) has the molecular formula C16H31O3- and a molecular weight of 271.42 g/mol. Its IUPAC name is (2R,3S)-2-hexyl-3-hydroxydecanoate.

Molecular Properties

Compound Name(2R,3S)-2-hexyl-3-hydroxydecanoate
PubChem CID129320425
Molecular FormulaC16H31O3-
Molecular Weight271.42 g/mol
Exact Mass271.23
IUPAC Name(2R,3S)-2-hexyl-3-hydroxydecanoate
SMILESCCCCCCC[C@H](O)[C@@H](CCCCCC)C(=O)[O-]
InChIInChI=1S/C16H32O3/c1-3-5-7-9-11-13-15(17)14(16(18)19)12-10-8-6-4-2/h14-15,17H,3-13H2,1-2H3,(H,18,19)/p-1/t14-,15+/m1/s1
InChIKeyMAJPNCZLAWPPTG-CABCVRRESA-M
XLogP3.04
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.42
LogP ≤ 53.04
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

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3-(1-hydroxyheptyl)undecan-2-one
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3-hydroxy-2-octyldodecanoic acid
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(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
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ethyl 3-hydroxy-2-octyltetradecanoate
CID 175541999
(2S)-2-hydroxyoctadecanoate
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2-hydroxydocosanoate
CID 22361325
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CID 139935066

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-hexyl-3-hydroxydecanoate?
The IUPAC name of (2R,3S)-2-hexyl-3-hydroxydecanoate (CID 129320425) is (2R,3S)-2-hexyl-3-hydroxydecanoate.
What is the SMILES notation for (2R,3S)-2-hexyl-3-hydroxydecanoate?
The canonical SMILES for (2R,3S)-2-hexyl-3-hydroxydecanoate is CCCCCCC[C@H](O)[C@@H](CCCCCC)C(=O)[O-].
What is the InChIKey of (2R,3S)-2-hexyl-3-hydroxydecanoate?
The InChIKey is MAJPNCZLAWPPTG-CABCVRRESA-M. The full InChI is InChI=1S/C16H32O3/c1-3-5-7-9-11-13-15(17)14(16(18)19)12-10-8-6-4-2/h14-15,17H,3-13H2,1-2H3,(H,18,19)/p-1/t14-,15+/m1/s1.
What are the key properties of (2R,3S)-2-hexyl-3-hydroxydecanoate?
(2R,3S)-2-hexyl-3-hydroxydecanoate has a molecular weight of 271.42 g/mol, XLogP of 3.04, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-hexyl-3-hydroxydecanoate is sourced from PubChem (CID 129320425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).