(2R,3R,4S,5S)-6-butylimino-2-ethylhexane-1,3,4,5-tetrol

C12H25NO4 — CID 87995715

IUPAC(2R,3R,4S,5S)-6-butylimino-2-ethylhexane-1,3,4,5-tetrol
SMILESCCCC/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](CC)CO
InChIInChI=1S/C12H25NO4/c1-3-5-6-13-7-10(15)12(17)11(16)9(4-2)8-14/h7,9-12,14-17H,3-6,8H2,1-2H3/b13-7+/t9-,10+,11-,12-/m1/s1
InChIKeyBPEMTSHOBOAUPC-NQMAMANJSA-N
MW247.33 g/mol
LogP-0.04
Rot. Bonds9

About (2R,3R,4S,5S)-6-butylimino-2-ethylhexane-1,3,4,5-tetrol

(2R,3R,4S,5S)-6-butylimino-2-ethylhexane-1,3,4,5-tetrol (PubChem CID 87995715) has the molecular formula C12H25NO4 and a molecular weight of 247.33 g/mol. Its IUPAC name is (2R,3R,4S,5S)-6-butylimino-2-ethylhexane-1,3,4,5-tetrol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-6-butylimino-2-ethylhexane-1,3,4,5-tetrol
PubChem CID87995715
Molecular FormulaC12H25NO4
Molecular Weight247.33 g/mol
Exact Mass247.18
IUPAC Name(2R,3R,4S,5S)-6-butylimino-2-ethylhexane-1,3,4,5-tetrol
SMILESCCCC/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](CC)CO
InChIInChI=1S/C12H25NO4/c1-3-5-6-13-7-10(15)12(17)11(16)9(4-2)8-14/h7,9-12,14-17H,3-6,8H2,1-2H3/b13-7+/t9-,10+,11-,12-/m1/s1
InChIKeyBPEMTSHOBOAUPC-NQMAMANJSA-N
XLogP-0.04
TPSA93.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R,5S)-1-pentyliminohexane-2,3,4,5-tetrol
CID 170858132
(2R,3S,4R,5S,6E)-6-(hexylhydrazinylidene)hexane-1,2,3,4,5-pentol
CID 121006907
ethyl 3-butylimino-2-methylpropanoate
CID 57183521
5,7-diethylundecan-6-ol
CID 89253066
2-ethyl-4-propan-2-ylpentane-1,3,5-triol
CID 118683289
(2S,3S)-2-ethylbutane-1,3-diol
CID 87152899
(2R,3R)-2-ethylbutane-1,3-diol
CID 130733536
4-ethyloctane-1,3-diol
CID 57022453
N-(3-bromopropyl)-2-ethylbutan-1-imine
CID 134884116
1-cyclopropyl-3-ethylheptan-2-ol
CID 115804014
hexadecane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 172817489
hexane;hexane-1,2,3,4,5,6-hexol
CID 88787528

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-6-butylimino-2-ethylhexane-1,3,4,5-tetrol?
The IUPAC name of (2R,3R,4S,5S)-6-butylimino-2-ethylhexane-1,3,4,5-tetrol (CID 87995715) is (2R,3R,4S,5S)-6-butylimino-2-ethylhexane-1,3,4,5-tetrol.
What is the SMILES notation for (2R,3R,4S,5S)-6-butylimino-2-ethylhexane-1,3,4,5-tetrol?
The canonical SMILES for (2R,3R,4S,5S)-6-butylimino-2-ethylhexane-1,3,4,5-tetrol is CCCC/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](CC)CO.
What is the InChIKey of (2R,3R,4S,5S)-6-butylimino-2-ethylhexane-1,3,4,5-tetrol?
The InChIKey is BPEMTSHOBOAUPC-NQMAMANJSA-N. The full InChI is InChI=1S/C12H25NO4/c1-3-5-6-13-7-10(15)12(17)11(16)9(4-2)8-14/h7,9-12,14-17H,3-6,8H2,1-2H3/b13-7+/t9-,10+,11-,12-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-6-butylimino-2-ethylhexane-1,3,4,5-tetrol?
(2R,3R,4S,5S)-6-butylimino-2-ethylhexane-1,3,4,5-tetrol has a molecular weight of 247.33 g/mol, XLogP of -0.04, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-6-butylimino-2-ethylhexane-1,3,4,5-tetrol is sourced from PubChem (CID 87995715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).