(2R)-2-(hydroxymethyl)hexanoate;[(1R)-1-phenylethyl]azanium

C15H25NO3 — CID 131727187

IUPAC(2R)-2-(hydroxymethyl)hexanoate;[(1R)-1-phenylethyl]azanium
SMILESCCCC[C@H](CO)C(=O)[O-].C[C@@H]([NH3+])c1ccccc1
InChIInChI=1S/C8H11N.C7H14O3/c1-7(9)8-5-3-2-4-6-8;1-2-3-4-6(5-8)7(9)10/h2-7H,9H2,1H3;6,8H,2-5H2,1H3,(H,9,10)/t7-;6-/m11/s1
InChIKeyGMNDSOFHAHEZTD-SUSPOVHDSA-N
MW267.37 g/mol
LogP0.52
Rot. Bonds6

About (2R)-2-(hydroxymethyl)hexanoate;[(1R)-1-phenylethyl]azanium

(2R)-2-(hydroxymethyl)hexanoate;[(1R)-1-phenylethyl]azanium (PubChem CID 131727187) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is (2R)-2-(hydroxymethyl)hexanoate;[(1R)-1-phenylethyl]azanium.

Molecular Properties

Compound Name(2R)-2-(hydroxymethyl)hexanoate;[(1R)-1-phenylethyl]azanium
PubChem CID131727187
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name(2R)-2-(hydroxymethyl)hexanoate;[(1R)-1-phenylethyl]azanium
SMILESCCCC[C@H](CO)C(=O)[O-].C[C@@H]([NH3+])c1ccccc1
InChIInChI=1S/C8H11N.C7H14O3/c1-7(9)8-5-3-2-4-6-8;1-2-3-4-6(5-8)7(9)10/h2-7H,9H2,1H3;6,8H,2-5H2,1H3,(H,9,10)/t7-;6-/m11/s1
InChIKeyGMNDSOFHAHEZTD-SUSPOVHDSA-N
XLogP0.52
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

diphenylstibane;2-ethylhexanoate
CID 20835772
2-phenyloctadecanoate
CID 22742145
[(1S)-1-phenylethyl]azanium
CID 7855572
dibutyl(diphenyl)phosphanium acetate
CID 175126933
(2S,3S)-2,3-dibromobutanedioate;(2R,3R)-2,3-dibromobutanedioic acid;bis([(1R)-1-phenylethyl]azanium);dihydrate
CID 139069403
(2S)-2-(4-bromophenyl)propanoate;[(1R)-1-phenylethyl]azanium
CID 86609664
1-phenylethyl 2-butyloctanoate
CID 129279140
(Z)-3-[[dibutyl(methyl)phosphaniumyl]-phenylmethyl]-4-oxopent-2-en-2-olate
CID 134976504
(2R)-2-[(2,2-diphenylacetyl)amino]hexanoate
CID 7459794
2-ethylhexanoate;tin(2+)
CID 23616604
tetrakis(2-ethylhexanoate);tin(4+)
CID 22506300
2-butylnonanoate
CID 20977072

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(hydroxymethyl)hexanoate;[(1R)-1-phenylethyl]azanium?
The IUPAC name of (2R)-2-(hydroxymethyl)hexanoate;[(1R)-1-phenylethyl]azanium (CID 131727187) is (2R)-2-(hydroxymethyl)hexanoate;[(1R)-1-phenylethyl]azanium.
What is the SMILES notation for (2R)-2-(hydroxymethyl)hexanoate;[(1R)-1-phenylethyl]azanium?
The canonical SMILES for (2R)-2-(hydroxymethyl)hexanoate;[(1R)-1-phenylethyl]azanium is CCCC[C@H](CO)C(=O)[O-].C[C@@H]([NH3+])c1ccccc1.
What is the InChIKey of (2R)-2-(hydroxymethyl)hexanoate;[(1R)-1-phenylethyl]azanium?
The InChIKey is GMNDSOFHAHEZTD-SUSPOVHDSA-N. The full InChI is InChI=1S/C8H11N.C7H14O3/c1-7(9)8-5-3-2-4-6-8;1-2-3-4-6(5-8)7(9)10/h2-7H,9H2,1H3;6,8H,2-5H2,1H3,(H,9,10)/t7-;6-/m11/s1.
What are the key properties of (2R)-2-(hydroxymethyl)hexanoate;[(1R)-1-phenylethyl]azanium?
(2R)-2-(hydroxymethyl)hexanoate;[(1R)-1-phenylethyl]azanium has a molecular weight of 267.37 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(hydroxymethyl)hexanoate;[(1R)-1-phenylethyl]azanium is sourced from PubChem (CID 131727187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).