butyl (4S,5R)-4,5-dihydroxy-2,6-dioxoheptanoate

C11H18O6 — CID 130416587

IUPACbutyl (4S,5R)-4,5-dihydroxy-2,6-dioxoheptanoate
SMILESCCCCOC(=O)C(=O)C[C@H](O)[C@@H](O)C(C)=O
InChIInChI=1S/C11H18O6/c1-3-4-5-17-11(16)9(14)6-8(13)10(15)7(2)12/h8,10,13,15H,3-6H2,1-2H3/t8-,10-/m0/s1
InChIKeyOVAPGMYEFVIKMO-WPRPVWTQSA-N
MW246.26 g/mol
LogP-0.40
Rot. Bonds8

About butyl (4S,5R)-4,5-dihydroxy-2,6-dioxoheptanoate

butyl (4S,5R)-4,5-dihydroxy-2,6-dioxoheptanoate (PubChem CID 130416587) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is butyl (4S,5R)-4,5-dihydroxy-2,6-dioxoheptanoate.

Molecular Properties

Compound Namebutyl (4S,5R)-4,5-dihydroxy-2,6-dioxoheptanoate
PubChem CID130416587
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Namebutyl (4S,5R)-4,5-dihydroxy-2,6-dioxoheptanoate
SMILESCCCCOC(=O)C(=O)C[C@H](O)[C@@H](O)C(C)=O
InChIInChI=1S/C11H18O6/c1-3-4-5-17-11(16)9(14)6-8(13)10(15)7(2)12/h8,10,13,15H,3-6H2,1-2H3/t8-,10-/m0/s1
InChIKeyOVAPGMYEFVIKMO-WPRPVWTQSA-N
XLogP-0.40
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
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

(4S,5R)-6-butoxy-4,5-dihydroxy-2,6-dioxohexanoic acid
CID 130424072
dibutyl 2,5-dioxohexanedioate
CID 90415648
acetic acid;dibutyl oxalate
CID 175057200
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
butyl 3-bromo-2-oxopropanoate
CID 23332070
butyl 2-acetyl-3-oxobutanoate
CID 4571459
butyl (3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate
CID 11161018
butyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
CID 11054052
dibutyl 2,3-di(propan-2-yl)but-2-enedioate
CID 123256400
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;ethene
CID 158758814

Frequently Asked Questions

What is the IUPAC name of butyl (4S,5R)-4,5-dihydroxy-2,6-dioxoheptanoate?
The IUPAC name of butyl (4S,5R)-4,5-dihydroxy-2,6-dioxoheptanoate (CID 130416587) is butyl (4S,5R)-4,5-dihydroxy-2,6-dioxoheptanoate.
What is the SMILES notation for butyl (4S,5R)-4,5-dihydroxy-2,6-dioxoheptanoate?
The canonical SMILES for butyl (4S,5R)-4,5-dihydroxy-2,6-dioxoheptanoate is CCCCOC(=O)C(=O)C[C@H](O)[C@@H](O)C(C)=O.
What is the InChIKey of butyl (4S,5R)-4,5-dihydroxy-2,6-dioxoheptanoate?
The InChIKey is OVAPGMYEFVIKMO-WPRPVWTQSA-N. The full InChI is InChI=1S/C11H18O6/c1-3-4-5-17-11(16)9(14)6-8(13)10(15)7(2)12/h8,10,13,15H,3-6H2,1-2H3/t8-,10-/m0/s1.
What are the key properties of butyl (4S,5R)-4,5-dihydroxy-2,6-dioxoheptanoate?
butyl (4S,5R)-4,5-dihydroxy-2,6-dioxoheptanoate has a molecular weight of 246.26 g/mol, XLogP of -0.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (4S,5R)-4,5-dihydroxy-2,6-dioxoheptanoate is sourced from PubChem (CID 130416587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).