6-aminohexane-1,2,3,4,5-pentol;(2E,4E)-hexa-2,4-dienoic acid

C12H23NO7 — CID 175332080

IUPAC6-aminohexane-1,2,3,4,5-pentol;(2E,4E)-hexa-2,4-dienoic acid
SMILESC/C=C/C=C/C(=O)O.NCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H15NO5.C6H8O2/c7-1-3(9)5(11)6(12)4(10)2-8;1-2-3-4-5-6(7)8/h3-6,8-12H,1-2,7H2;2-5H,1H3,(H,7,8)/b;3-2+,5-4+
InChIKeyYLDXQWRGFSUXLO-PLKIVWSFSA-N
MW293.32 g/mol
LogP-2.42
Rot. Bonds7

About 6-aminohexane-1,2,3,4,5-pentol;(2E,4E)-hexa-2,4-dienoic acid

6-aminohexane-1,2,3,4,5-pentol;(2E,4E)-hexa-2,4-dienoic acid (PubChem CID 175332080) has the molecular formula C12H23NO7 and a molecular weight of 293.32 g/mol. Its IUPAC name is 6-aminohexane-1,2,3,4,5-pentol;(2E,4E)-hexa-2,4-dienoic acid.

Molecular Properties

Compound Name6-aminohexane-1,2,3,4,5-pentol;(2E,4E)-hexa-2,4-dienoic acid
PubChem CID175332080
Molecular FormulaC12H23NO7
Molecular Weight293.32 g/mol
Exact Mass293.15
IUPAC Name6-aminohexane-1,2,3,4,5-pentol;(2E,4E)-hexa-2,4-dienoic acid
SMILESC/C=C/C=C/C(=O)O.NCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H15NO5.C6H8O2/c7-1-3(9)5(11)6(12)4(10)2-8;1-2-3-4-5-6(7)8/h3-6,8-12H,1-2,7H2;2-5H,1H3,(H,7,8)/b;3-2+,5-4+
InChIKeyYLDXQWRGFSUXLO-PLKIVWSFSA-N
XLogP-2.42
TPSA164.47 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.32
LogP ≤ 5-2.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-hexa-2,4-dienoic acid;hexane-1,2,3,4,5,6-hexol
CID 175030323
tetrakis((E)-but-2-enoic acid);(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 175840392
(2E,4E)-hexa-2,4-dienoic acid;propane-1,2-diol
CID 158193254
acetic acid;(2R,3S,4R)-5-aminopentane-1,2,3,4-tetrol
CID 46915821
hexa-2,4-dienoic acid;propan-2-ol
CID 174930282
(2R,3S,4S,5R)-6-aminohexane-1,2,3,4,5-pentol
CID 22863347
(E)-but-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal
CID 155146670
(2E,4E)-hexa-2,4-dienoic acid;urea
CID 175321331
henhexacontapotassium;hexakis(hexa-2,4-dienoic acid)
CID 173299279
hexa-2,4-dienoic acid;sulfane
CID 173071228
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
(2E,4E)-hexa-2,4-dienoic acid;neodymium
CID 175104314

Frequently Asked Questions

What is the IUPAC name of 6-aminohexane-1,2,3,4,5-pentol;(2E,4E)-hexa-2,4-dienoic acid?
The IUPAC name of 6-aminohexane-1,2,3,4,5-pentol;(2E,4E)-hexa-2,4-dienoic acid (CID 175332080) is 6-aminohexane-1,2,3,4,5-pentol;(2E,4E)-hexa-2,4-dienoic acid.
What is the SMILES notation for 6-aminohexane-1,2,3,4,5-pentol;(2E,4E)-hexa-2,4-dienoic acid?
The canonical SMILES for 6-aminohexane-1,2,3,4,5-pentol;(2E,4E)-hexa-2,4-dienoic acid is C/C=C/C=C/C(=O)O.NCC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 6-aminohexane-1,2,3,4,5-pentol;(2E,4E)-hexa-2,4-dienoic acid?
The InChIKey is YLDXQWRGFSUXLO-PLKIVWSFSA-N. The full InChI is InChI=1S/C6H15NO5.C6H8O2/c7-1-3(9)5(11)6(12)4(10)2-8;1-2-3-4-5-6(7)8/h3-6,8-12H,1-2,7H2;2-5H,1H3,(H,7,8)/b;3-2+,5-4+.
What are the key properties of 6-aminohexane-1,2,3,4,5-pentol;(2E,4E)-hexa-2,4-dienoic acid?
6-aminohexane-1,2,3,4,5-pentol;(2E,4E)-hexa-2,4-dienoic acid has a molecular weight of 293.32 g/mol, XLogP of -2.42, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminohexane-1,2,3,4,5-pentol;(2E,4E)-hexa-2,4-dienoic acid is sourced from PubChem (CID 175332080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).