propyl 2,3,4,5-tetrahydroxy-6-oxohexanoate

C9H16O7 — CID 21477324

IUPACpropyl 2,3,4,5-tetrahydroxy-6-oxohexanoate
SMILESCCCOC(=O)C(O)C(O)C(O)C(O)C=O
InChIInChI=1S/C9H16O7/c1-2-3-16-9(15)8(14)7(13)6(12)5(11)4-10/h4-8,11-14H,2-3H2,1H3
InChIKeyWTVJFHFVFHEFIG-UHFFFAOYSA-N
MW236.22 g/mol
LogP-2.42
Rot. Bonds7

About propyl 2,3,4,5-tetrahydroxy-6-oxohexanoate

propyl 2,3,4,5-tetrahydroxy-6-oxohexanoate (PubChem CID 21477324) has the molecular formula C9H16O7 and a molecular weight of 236.22 g/mol. Its IUPAC name is propyl 2,3,4,5-tetrahydroxy-6-oxohexanoate.

Molecular Properties

Compound Namepropyl 2,3,4,5-tetrahydroxy-6-oxohexanoate
PubChem CID21477324
Molecular FormulaC9H16O7
Molecular Weight236.22 g/mol
Exact Mass236.09
IUPAC Namepropyl 2,3,4,5-tetrahydroxy-6-oxohexanoate
SMILESCCCOC(=O)C(O)C(O)C(O)C(O)C=O
InChIInChI=1S/C9H16O7/c1-2-3-16-9(15)8(14)7(13)6(12)5(11)4-10/h4-8,11-14H,2-3H2,1H3
InChIKeyWTVJFHFVFHEFIG-UHFFFAOYSA-N
XLogP-2.42
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 5-2.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 131845981
amino 2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 88685790
acetyl (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 87902717
benzyl (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 140997217
ethane;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 161182405
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate;triethylazanium
CID 155587187
(2S,3R,4S,5R)-6-hexadecoxy-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 57311987
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 87378544
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 87201536
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanedial
CID 22790541
2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 14123183
propyl 2-bromo-2-fluoroacetate
CID 134352619

Frequently Asked Questions

What is the IUPAC name of propyl 2,3,4,5-tetrahydroxy-6-oxohexanoate?
The IUPAC name of propyl 2,3,4,5-tetrahydroxy-6-oxohexanoate (CID 21477324) is propyl 2,3,4,5-tetrahydroxy-6-oxohexanoate.
What is the SMILES notation for propyl 2,3,4,5-tetrahydroxy-6-oxohexanoate?
The canonical SMILES for propyl 2,3,4,5-tetrahydroxy-6-oxohexanoate is CCCOC(=O)C(O)C(O)C(O)C(O)C=O.
What is the InChIKey of propyl 2,3,4,5-tetrahydroxy-6-oxohexanoate?
The InChIKey is WTVJFHFVFHEFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O7/c1-2-3-16-9(15)8(14)7(13)6(12)5(11)4-10/h4-8,11-14H,2-3H2,1H3.
What are the key properties of propyl 2,3,4,5-tetrahydroxy-6-oxohexanoate?
propyl 2,3,4,5-tetrahydroxy-6-oxohexanoate has a molecular weight of 236.22 g/mol, XLogP of -2.42, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,3,4,5-tetrahydroxy-6-oxohexanoate is sourced from PubChem (CID 21477324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).