(3R,4R,5S)-2-butyliminohexane-1,3,4,5-tetrol

C10H21NO4 — CID 87129188

IUPAC(3R,4R,5S)-2-butyliminohexane-1,3,4,5-tetrol
SMILESCCCC/N=C(\CO)[C@@H](O)[C@H](O)[C@H](C)O
InChIInChI=1S/C10H21NO4/c1-3-4-5-11-8(6-12)10(15)9(14)7(2)13/h7,9-10,12-15H,3-6H2,1-2H3/b11-8+/t7-,9+,10+/m0/s1
InChIKeyHILRPFIOTHVNRQ-ULSJLCPNSA-N
MW219.28 g/mol
LogP-0.68
Rot. Bonds7

About (3R,4R,5S)-2-butyliminohexane-1,3,4,5-tetrol

(3R,4R,5S)-2-butyliminohexane-1,3,4,5-tetrol (PubChem CID 87129188) has the molecular formula C10H21NO4 and a molecular weight of 219.28 g/mol. Its IUPAC name is (3R,4R,5S)-2-butyliminohexane-1,3,4,5-tetrol.

Molecular Properties

Compound Name(3R,4R,5S)-2-butyliminohexane-1,3,4,5-tetrol
PubChem CID87129188
Molecular FormulaC10H21NO4
Molecular Weight219.28 g/mol
Exact Mass219.15
IUPAC Name(3R,4R,5S)-2-butyliminohexane-1,3,4,5-tetrol
SMILESCCCC/N=C(\CO)[C@@H](O)[C@H](O)[C@H](C)O
InChIInChI=1S/C10H21NO4/c1-3-4-5-11-8(6-12)10(15)9(14)7(2)13/h7,9-10,12-15H,3-6H2,1-2H3/b11-8+/t7-,9+,10+/m0/s1
InChIKeyHILRPFIOTHVNRQ-ULSJLCPNSA-N
XLogP-0.68
TPSA93.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 5-0.68
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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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-2-butyliminohexane-1,3,4,5-tetrol?
The IUPAC name of (3R,4R,5S)-2-butyliminohexane-1,3,4,5-tetrol (CID 87129188) is (3R,4R,5S)-2-butyliminohexane-1,3,4,5-tetrol.
What is the SMILES notation for (3R,4R,5S)-2-butyliminohexane-1,3,4,5-tetrol?
The canonical SMILES for (3R,4R,5S)-2-butyliminohexane-1,3,4,5-tetrol is CCCC/N=C(\CO)[C@@H](O)[C@H](O)[C@H](C)O.
What is the InChIKey of (3R,4R,5S)-2-butyliminohexane-1,3,4,5-tetrol?
The InChIKey is HILRPFIOTHVNRQ-ULSJLCPNSA-N. The full InChI is InChI=1S/C10H21NO4/c1-3-4-5-11-8(6-12)10(15)9(14)7(2)13/h7,9-10,12-15H,3-6H2,1-2H3/b11-8+/t7-,9+,10+/m0/s1.
What are the key properties of (3R,4R,5S)-2-butyliminohexane-1,3,4,5-tetrol?
(3R,4R,5S)-2-butyliminohexane-1,3,4,5-tetrol has a molecular weight of 219.28 g/mol, XLogP of -0.68, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-2-butyliminohexane-1,3,4,5-tetrol is sourced from PubChem (CID 87129188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).