1-O-butan-2-yl 3-O-butyl 2-hydroxy-2-methoxypropanedioate

C12H22O6 — CID 173238118

IUPAC1-O-butan-2-yl 3-O-butyl 2-hydroxy-2-methoxypropanedioate
SMILESCCCCOC(=O)C(O)(OC)C(=O)OC(C)CC
InChIInChI=1S/C12H22O6/c1-5-7-8-17-10(13)12(15,16-4)11(14)18-9(3)6-2/h9,15H,5-8H2,1-4H3
InChIKeyOXLIXJGJJHZJRZ-UHFFFAOYSA-N
MW262.30 g/mol
LogP1.01
Rot. Bonds8

About 1-O-butan-2-yl 3-O-butyl 2-hydroxy-2-methoxypropanedioate

1-O-butan-2-yl 3-O-butyl 2-hydroxy-2-methoxypropanedioate (PubChem CID 173238118) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is 1-O-butan-2-yl 3-O-butyl 2-hydroxy-2-methoxypropanedioate.

Molecular Properties

Compound Name1-O-butan-2-yl 3-O-butyl 2-hydroxy-2-methoxypropanedioate
PubChem CID173238118
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name1-O-butan-2-yl 3-O-butyl 2-hydroxy-2-methoxypropanedioate
SMILESCCCCOC(=O)C(O)(OC)C(=O)OC(C)CC
InChIInChI=1S/C12H22O6/c1-5-7-8-17-10(13)12(15,16-4)11(14)18-9(3)6-2/h9,15H,5-8H2,1-4H3
InChIKeyOXLIXJGJJHZJRZ-UHFFFAOYSA-N
XLogP1.01
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2R)-butan-2-yl] pentyl carbonate
CID 87213019
dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate
CID 89262436
dibutan-2-yl 2,3-dimethoxy-2,3-dimethylbutanedioate
CID 139989360
butan-2-yl nonyl carbonate
CID 135224877
butyl 2-amino-3-hydroxy-2-methylpropanoate
CID 91407475
dibutyl 2-butyl-2-propan-2-ylpropanedioate
CID 57179472
butyl 3-amino-2-carbamoyl-2-hydroxy-3-oxopropanoate
CID 175015726
butyl 2-butyl-2-propan-2-ylhexanoate
CID 175170157
1-O-heptyl 3-O-pentan-2-yl 2,2-dimethylpropanedioate
CID 91699105
1-O-butyl 5-O-(2-methylpropyl) 2,2,4,4-tetramethylpentanedioate
CID 126725784
3-O-butan-2-yl 1-O-octyl propanedioate
CID 91703518
butyl 2,2,2-tris(sulfanyl)acetate
CID 118063051

Frequently Asked Questions

What is the IUPAC name of 1-O-butan-2-yl 3-O-butyl 2-hydroxy-2-methoxypropanedioate?
The IUPAC name of 1-O-butan-2-yl 3-O-butyl 2-hydroxy-2-methoxypropanedioate (CID 173238118) is 1-O-butan-2-yl 3-O-butyl 2-hydroxy-2-methoxypropanedioate.
What is the SMILES notation for 1-O-butan-2-yl 3-O-butyl 2-hydroxy-2-methoxypropanedioate?
The canonical SMILES for 1-O-butan-2-yl 3-O-butyl 2-hydroxy-2-methoxypropanedioate is CCCCOC(=O)C(O)(OC)C(=O)OC(C)CC.
What is the InChIKey of 1-O-butan-2-yl 3-O-butyl 2-hydroxy-2-methoxypropanedioate?
The InChIKey is OXLIXJGJJHZJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6/c1-5-7-8-17-10(13)12(15,16-4)11(14)18-9(3)6-2/h9,15H,5-8H2,1-4H3.
What are the key properties of 1-O-butan-2-yl 3-O-butyl 2-hydroxy-2-methoxypropanedioate?
1-O-butan-2-yl 3-O-butyl 2-hydroxy-2-methoxypropanedioate has a molecular weight of 262.30 g/mol, XLogP of 1.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butan-2-yl 3-O-butyl 2-hydroxy-2-methoxypropanedioate is sourced from PubChem (CID 173238118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).