(1-acetyloxy-1,1-dihydroxybutan-2-yl) acetate

C8H14O6 — CID 21451125

IUPAC(1-acetyloxy-1,1-dihydroxybutan-2-yl) acetate
SMILESCCC(OC(C)=O)C(O)(O)OC(C)=O
InChIInChI=1S/C8H14O6/c1-4-7(13-5(2)9)8(11,12)14-6(3)10/h7,11-12H,4H2,1-3H3
InChIKeyCKYUKPDKBUKVPG-UHFFFAOYSA-N
MW206.19 g/mol
LogP-0.47
Rot. Bonds4

About (1-acetyloxy-1,1-dihydroxybutan-2-yl) acetate

(1-acetyloxy-1,1-dihydroxybutan-2-yl) acetate (PubChem CID 21451125) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is (1-acetyloxy-1,1-dihydroxybutan-2-yl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-1,1-dihydroxybutan-2-yl) acetate
PubChem CID21451125
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Name(1-acetyloxy-1,1-dihydroxybutan-2-yl) acetate
SMILESCCC(OC(C)=O)C(O)(O)OC(C)=O
InChIInChI=1S/C8H14O6/c1-4-7(13-5(2)9)8(11,12)14-6(3)10/h7,11-12H,4H2,1-3H3
InChIKeyCKYUKPDKBUKVPG-UHFFFAOYSA-N
XLogP-0.47
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S)-4,6,6-trihydroxy-4-methylhexan-3-yl] acetate
CID 5287445
1,1,1,2,2-pentafluoropentan-3-yl acetate
CID 154326138
(2-hydroxy-2-methylhexan-3-yl) acetate
CID 140977252
2-acetyloxy-1,1-difluorobutane-1-sulfonic acid
CID 129070755
(4-amino-3-ethylhexan-3-yl) acetate
CID 88621990
(3-amino-2-methylpentan-2-yl) acetate
CID 174797073
1-hydroxypropyl acetate
CID 21275092
1,1,1-trihydroxypropan-2-yl acetate
CID 141411678
1-silylpropyl acetate
CID 173180610
(1-hydroxy-1,1-dimethoxy-5,5-dimethylhexan-2-yl) acetate
CID 23194390
[2-acetyloxy-1,1,1-trifluoro-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate
CID 118548748
(4-methyl-4-phenylhexan-3-yl) acetate
CID 175239854

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-1,1-dihydroxybutan-2-yl) acetate?
The IUPAC name of (1-acetyloxy-1,1-dihydroxybutan-2-yl) acetate (CID 21451125) is (1-acetyloxy-1,1-dihydroxybutan-2-yl) acetate.
What is the SMILES notation for (1-acetyloxy-1,1-dihydroxybutan-2-yl) acetate?
The canonical SMILES for (1-acetyloxy-1,1-dihydroxybutan-2-yl) acetate is CCC(OC(C)=O)C(O)(O)OC(C)=O.
What is the InChIKey of (1-acetyloxy-1,1-dihydroxybutan-2-yl) acetate?
The InChIKey is CKYUKPDKBUKVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6/c1-4-7(13-5(2)9)8(11,12)14-6(3)10/h7,11-12H,4H2,1-3H3.
What are the key properties of (1-acetyloxy-1,1-dihydroxybutan-2-yl) acetate?
(1-acetyloxy-1,1-dihydroxybutan-2-yl) acetate has a molecular weight of 206.19 g/mol, XLogP of -0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-1,1-dihydroxybutan-2-yl) acetate is sourced from PubChem (CID 21451125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).