(4S,5R)-6-butoxy-4,5-dihydroxy-2,6-dioxohexanoic acid

C10H16O7 — CID 130424072

IUPAC(4S,5R)-6-butoxy-4,5-dihydroxy-2,6-dioxohexanoic acid
SMILESCCCCOC(=O)[C@H](O)[C@@H](O)CC(=O)C(=O)O
InChIInChI=1S/C10H16O7/c1-2-3-4-17-10(16)8(13)6(11)5-7(12)9(14)15/h6,8,11,13H,2-5H2,1H3,(H,14,15)/t6-,8+/m0/s1
InChIKeyPJMSZPWNRYCURK-POYBYMJQSA-N
MW248.23 g/mol
LogP-0.90
Rot. Bonds8

About (4S,5R)-6-butoxy-4,5-dihydroxy-2,6-dioxohexanoic acid

(4S,5R)-6-butoxy-4,5-dihydroxy-2,6-dioxohexanoic acid (PubChem CID 130424072) has the molecular formula C10H16O7 and a molecular weight of 248.23 g/mol. Its IUPAC name is (4S,5R)-6-butoxy-4,5-dihydroxy-2,6-dioxohexanoic acid.

Molecular Properties

Compound Name(4S,5R)-6-butoxy-4,5-dihydroxy-2,6-dioxohexanoic acid
PubChem CID130424072
Molecular FormulaC10H16O7
Molecular Weight248.23 g/mol
Exact Mass248.09
IUPAC Name(4S,5R)-6-butoxy-4,5-dihydroxy-2,6-dioxohexanoic acid
SMILESCCCCOC(=O)[C@H](O)[C@@H](O)CC(=O)C(=O)O
InChIInChI=1S/C10H16O7/c1-2-3-4-17-10(16)8(13)6(11)5-7(12)9(14)15/h6,8,11,13H,2-5H2,1H3,(H,14,15)/t6-,8+/m0/s1
InChIKeyPJMSZPWNRYCURK-POYBYMJQSA-N
XLogP-0.90
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl (4S,5R)-4,5-dihydroxy-2,6-dioxoheptanoate
CID 130416587
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
sodium 4-hexadecoxy-2,3-dihydroxy-4-oxobutanoate
CID 23679091
propyl 2,3-dihydroxyoctadecanoate
CID 87250808
(2S,3R,4S,5R)-6-hexadecoxy-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 57311987
butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080
3-O,3-O-dibutyl 1-O,1-O-dipropyl propane-1,1,3,3-tetracarboxylate
CID 141234628
butyl hydrogen carbonate
CID 157271096
3-hydroxy-4-icosoxy-4-oxobutanoic acid
CID 150309299
butyl (2S)-2-aminopropanoate;2-hydroxypropanoic acid
CID 87380952
butyl 2-hydroxy-5-methyl-3-oxohexanoate
CID 89274822

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-6-butoxy-4,5-dihydroxy-2,6-dioxohexanoic acid?
The IUPAC name of (4S,5R)-6-butoxy-4,5-dihydroxy-2,6-dioxohexanoic acid (CID 130424072) is (4S,5R)-6-butoxy-4,5-dihydroxy-2,6-dioxohexanoic acid.
What is the SMILES notation for (4S,5R)-6-butoxy-4,5-dihydroxy-2,6-dioxohexanoic acid?
The canonical SMILES for (4S,5R)-6-butoxy-4,5-dihydroxy-2,6-dioxohexanoic acid is CCCCOC(=O)[C@H](O)[C@@H](O)CC(=O)C(=O)O.
What is the InChIKey of (4S,5R)-6-butoxy-4,5-dihydroxy-2,6-dioxohexanoic acid?
The InChIKey is PJMSZPWNRYCURK-POYBYMJQSA-N. The full InChI is InChI=1S/C10H16O7/c1-2-3-4-17-10(16)8(13)6(11)5-7(12)9(14)15/h6,8,11,13H,2-5H2,1H3,(H,14,15)/t6-,8+/m0/s1.
What are the key properties of (4S,5R)-6-butoxy-4,5-dihydroxy-2,6-dioxohexanoic acid?
(4S,5R)-6-butoxy-4,5-dihydroxy-2,6-dioxohexanoic acid has a molecular weight of 248.23 g/mol, XLogP of -0.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-6-butoxy-4,5-dihydroxy-2,6-dioxohexanoic acid is sourced from PubChem (CID 130424072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).