1-O-butyl 4-O-tert-butyl (2R)-2-hydroxybutanedioate

C12H22O5 — CID 129183738

IUPAC1-O-butyl 4-O-tert-butyl (2R)-2-hydroxybutanedioate
SMILESCCCCOC(=O)[C@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H22O5/c1-5-6-7-16-11(15)9(13)8-10(14)17-12(2,3)4/h9,13H,5-8H2,1-4H3/t9-/m1/s1
InChIKeyIDEVSFDTBNRSJO-SECBINFHSA-N
MW246.30 g/mol
LogP1.42
Rot. Bonds6

About 1-O-butyl 4-O-tert-butyl (2R)-2-hydroxybutanedioate

1-O-butyl 4-O-tert-butyl (2R)-2-hydroxybutanedioate (PubChem CID 129183738) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 1-O-butyl 4-O-tert-butyl (2R)-2-hydroxybutanedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-tert-butyl (2R)-2-hydroxybutanedioate
PubChem CID129183738
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name1-O-butyl 4-O-tert-butyl (2R)-2-hydroxybutanedioate
SMILESCCCCOC(=O)[C@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H22O5/c1-5-6-7-16-11(15)9(13)8-10(14)17-12(2,3)4/h9,13H,5-8H2,1-4H3/t9-/m1/s1
InChIKeyIDEVSFDTBNRSJO-SECBINFHSA-N
XLogP1.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 4-O-octyl 2-hydroxybutanedioate
CID 87357660
butyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate
CID 115646715
tert-butyl (3S)-3-aminodecanoate
CID 165357180
butyl 4-amino-2-hydroxybutanoate
CID 107837486
butyl 3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoate
CID 166810956
tert-butyl 3-methyloctanoate
CID 118562795
tert-butyl 3-ethylheptanoate
CID 545580
butyl 3-hydroxy-3-(3-hydroxybutanoyloxy)butanoate
CID 175200786
tert-butyl (2R)-2-hydroxypentanoate
CID 90988150
tert-butyl pentanoate;hydrazine
CID 174371267
1-O-tert-butyl 10-O-pentyl 3-methyldecanedioate
CID 173342671
3-hydroxy-4-icosoxy-4-oxobutanoic acid
CID 150309299

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-tert-butyl (2R)-2-hydroxybutanedioate?
The IUPAC name of 1-O-butyl 4-O-tert-butyl (2R)-2-hydroxybutanedioate (CID 129183738) is 1-O-butyl 4-O-tert-butyl (2R)-2-hydroxybutanedioate.
What is the SMILES notation for 1-O-butyl 4-O-tert-butyl (2R)-2-hydroxybutanedioate?
The canonical SMILES for 1-O-butyl 4-O-tert-butyl (2R)-2-hydroxybutanedioate is CCCCOC(=O)[C@H](O)CC(=O)OC(C)(C)C.
What is the InChIKey of 1-O-butyl 4-O-tert-butyl (2R)-2-hydroxybutanedioate?
The InChIKey is IDEVSFDTBNRSJO-SECBINFHSA-N. The full InChI is InChI=1S/C12H22O5/c1-5-6-7-16-11(15)9(13)8-10(14)17-12(2,3)4/h9,13H,5-8H2,1-4H3/t9-/m1/s1.
What are the key properties of 1-O-butyl 4-O-tert-butyl (2R)-2-hydroxybutanedioate?
1-O-butyl 4-O-tert-butyl (2R)-2-hydroxybutanedioate has a molecular weight of 246.30 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-tert-butyl (2R)-2-hydroxybutanedioate is sourced from PubChem (CID 129183738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).