2,3,4,5-tetrahydroxy-6-prop-2-ynoxyhexanal

C9H14O6 — CID 86233463

IUPAC2,3,4,5-tetrahydroxy-6-prop-2-ynoxyhexanal
SMILESC#CCOCC(O)C(O)C(O)C(O)C=O
InChIInChI=1S/C9H14O6/c1-2-3-15-5-7(12)9(14)8(13)6(11)4-10/h1,4,6-9,11-14H,3,5H2
InChIKeyITQZDWPQQZDNAZ-UHFFFAOYSA-N
MW218.20 g/mol
LogP-2.72
Rot. Bonds7

About 2,3,4,5-tetrahydroxy-6-prop-2-ynoxyhexanal

2,3,4,5-tetrahydroxy-6-prop-2-ynoxyhexanal (PubChem CID 86233463) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is 2,3,4,5-tetrahydroxy-6-prop-2-ynoxyhexanal.

Molecular Properties

Compound Name2,3,4,5-tetrahydroxy-6-prop-2-ynoxyhexanal
PubChem CID86233463
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name2,3,4,5-tetrahydroxy-6-prop-2-ynoxyhexanal
SMILESC#CCOCC(O)C(O)C(O)C(O)C=O
InChIInChI=1S/C9H14O6/c1-2-3-15-5-7(12)9(14)8(13)6(11)4-10/h1,4,6-9,11-14H,3,5H2
InChIKeyITQZDWPQQZDNAZ-UHFFFAOYSA-N
XLogP-2.72
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-2.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxynon-8-ynal
CID 90239143
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen carbonate
CID 87133992
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-tetradecoxyhexanal
CID 139685407
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87521417
CID 89401296
CID 89401296
[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate
CID 21120827
disodium;[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] phosphate
CID 172676675
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]phosphonamidous acid
CID 87647678
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] methanesulfonate
CID 118024182
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydroxy-6-prop-2-ynoxyhexanal?
The IUPAC name of 2,3,4,5-tetrahydroxy-6-prop-2-ynoxyhexanal (CID 86233463) is 2,3,4,5-tetrahydroxy-6-prop-2-ynoxyhexanal.
What is the SMILES notation for 2,3,4,5-tetrahydroxy-6-prop-2-ynoxyhexanal?
The canonical SMILES for 2,3,4,5-tetrahydroxy-6-prop-2-ynoxyhexanal is C#CCOCC(O)C(O)C(O)C(O)C=O.
What is the InChIKey of 2,3,4,5-tetrahydroxy-6-prop-2-ynoxyhexanal?
The InChIKey is ITQZDWPQQZDNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c1-2-3-15-5-7(12)9(14)8(13)6(11)4-10/h1,4,6-9,11-14H,3,5H2.
What are the key properties of 2,3,4,5-tetrahydroxy-6-prop-2-ynoxyhexanal?
2,3,4,5-tetrahydroxy-6-prop-2-ynoxyhexanal has a molecular weight of 218.20 g/mol, XLogP of -2.72, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydroxy-6-prop-2-ynoxyhexanal is sourced from PubChem (CID 86233463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).