6-hydroxyhexanoic acid;propan-1-amine;2,2,3,3-tetrahydroxyhexanoic acid

C15H33NO9 — CID 166709227

IUPAC6-hydroxyhexanoic acid;propan-1-amine;2,2,3,3-tetrahydroxyhexanoic acid
SMILESCCCC(O)(O)C(O)(O)C(=O)O.CCCN.O=C(O)CCCCCO
InChIInChI=1S/C6H12O6.C6H12O3.C3H9N/c1-2-3-5(9,10)6(11,12)4(7)8;7-5-3-1-2-4-6(8)9;1-2-3-4/h9-12H,2-3H2,1H3,(H,7,8);7H,1-5H2,(H,8,9);2-4H2,1H3
InChIKeySHWNVEWCTNPUMZ-UHFFFAOYSA-N
MW371.43 g/mol
LogP-0.79
Rot. Bonds10

About 6-hydroxyhexanoic acid;propan-1-amine;2,2,3,3-tetrahydroxyhexanoic acid

6-hydroxyhexanoic acid;propan-1-amine;2,2,3,3-tetrahydroxyhexanoic acid (PubChem CID 166709227) has the molecular formula C15H33NO9 and a molecular weight of 371.43 g/mol. Its IUPAC name is 6-hydroxyhexanoic acid;propan-1-amine;2,2,3,3-tetrahydroxyhexanoic acid.

Molecular Properties

Compound Name6-hydroxyhexanoic acid;propan-1-amine;2,2,3,3-tetrahydroxyhexanoic acid
PubChem CID166709227
Molecular FormulaC15H33NO9
Molecular Weight371.43 g/mol
Exact Mass371.22
IUPAC Name6-hydroxyhexanoic acid;propan-1-amine;2,2,3,3-tetrahydroxyhexanoic acid
SMILESCCCC(O)(O)C(O)(O)C(=O)O.CCCN.O=C(O)CCCCCO
InChIInChI=1S/C6H12O6.C6H12O3.C3H9N/c1-2-3-5(9,10)6(11,12)4(7)8;7-5-3-1-2-4-6(8)9;1-2-3-4/h9-12H,2-3H2,1H3,(H,7,8);7H,1-5H2,(H,8,9);2-4H2,1H3
InChIKeySHWNVEWCTNPUMZ-UHFFFAOYSA-N
XLogP-0.79
TPSA201.77 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.43
LogP ≤ 5-0.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 21259313
heptanoic acid;bis(octadecan-1-ol);octanoic acid
CID 175488622
dodecanoic acid;hexadecan-1-ol;octadecane
CID 175592035
dodecane-1,12-diol;dodecanoic acid
CID 87364102
18-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989364
butan-1-ol;decanedioic acid
CID 174423562
ethane;6-hydroxyhexanoic acid
CID 87459132
hexane-1,6-diol;tetradecanedioic acid
CID 158984327
10-hydroxydecanoic acid
CID 138734563
38-hydroxyoctatriacontanoic acid
CID 18981443
31-hydroxyhentriacontanoic acid
CID 71339995
butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)
CID 161164712

Frequently Asked Questions

What is the IUPAC name of 6-hydroxyhexanoic acid;propan-1-amine;2,2,3,3-tetrahydroxyhexanoic acid?
The IUPAC name of 6-hydroxyhexanoic acid;propan-1-amine;2,2,3,3-tetrahydroxyhexanoic acid (CID 166709227) is 6-hydroxyhexanoic acid;propan-1-amine;2,2,3,3-tetrahydroxyhexanoic acid.
What is the SMILES notation for 6-hydroxyhexanoic acid;propan-1-amine;2,2,3,3-tetrahydroxyhexanoic acid?
The canonical SMILES for 6-hydroxyhexanoic acid;propan-1-amine;2,2,3,3-tetrahydroxyhexanoic acid is CCCC(O)(O)C(O)(O)C(=O)O.CCCN.O=C(O)CCCCCO.
What is the InChIKey of 6-hydroxyhexanoic acid;propan-1-amine;2,2,3,3-tetrahydroxyhexanoic acid?
The InChIKey is SHWNVEWCTNPUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O6.C6H12O3.C3H9N/c1-2-3-5(9,10)6(11,12)4(7)8;7-5-3-1-2-4-6(8)9;1-2-3-4/h9-12H,2-3H2,1H3,(H,7,8);7H,1-5H2,(H,8,9);2-4H2,1H3.
What are the key properties of 6-hydroxyhexanoic acid;propan-1-amine;2,2,3,3-tetrahydroxyhexanoic acid?
6-hydroxyhexanoic acid;propan-1-amine;2,2,3,3-tetrahydroxyhexanoic acid has a molecular weight of 371.43 g/mol, XLogP of -0.79, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhexanoic acid;propan-1-amine;2,2,3,3-tetrahydroxyhexanoic acid is sourced from PubChem (CID 166709227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).