ethyl (2R,3S)-3-butoxy-2-hydroxy-4,4-dimethoxybutanoate

C12H24O6 — CID 89490647

IUPACethyl (2R,3S)-3-butoxy-2-hydroxy-4,4-dimethoxybutanoate
SMILESCCCCO[C@H](C(OC)OC)[C@@H](O)C(=O)OCC
InChIInChI=1S/C12H24O6/c1-5-7-8-18-10(12(15-3)16-4)9(13)11(14)17-6-2/h9-10,12-13H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyUIRYDRAKKOZJTP-ZJUUUORDSA-N
MW264.32 g/mol
LogP0.71
Rot. Bonds10

About ethyl (2R,3S)-3-butoxy-2-hydroxy-4,4-dimethoxybutanoate

ethyl (2R,3S)-3-butoxy-2-hydroxy-4,4-dimethoxybutanoate (PubChem CID 89490647) has the molecular formula C12H24O6 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl (2R,3S)-3-butoxy-2-hydroxy-4,4-dimethoxybutanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-butoxy-2-hydroxy-4,4-dimethoxybutanoate
PubChem CID89490647
Molecular FormulaC12H24O6
Molecular Weight264.32 g/mol
Exact Mass264.16
IUPAC Nameethyl (2R,3S)-3-butoxy-2-hydroxy-4,4-dimethoxybutanoate
SMILESCCCCO[C@H](C(OC)OC)[C@@H](O)C(=O)OCC
InChIInChI=1S/C12H24O6/c1-5-7-8-18-10(12(15-3)16-4)9(13)11(14)17-6-2/h9-10,12-13H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyUIRYDRAKKOZJTP-ZJUUUORDSA-N
XLogP0.71
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S,5R)-6,6-dimethoxy-5-(3-methoxypropoxy)-4-methylhex-2-ynoate
CID 140698039
ethyl 3,3-dibutoxypropanoate
CID 14297450
ethyl 2-butoxy-3-oxobutanoate
CID 87813852
ethyl 2-(3-methoxypropoxy)butanoate
CID 64661459
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
ethyl 2-hydroxyheptanoate
CID 12743783
ethyl (2R,3S)-2,3-dihydroxydecanoate
CID 11107207
ethyl 2-nonoxypropanoate
CID 88680880
1-(1,3,3-triethoxypropoxy)butane
CID 139631124
diethyl (2S,3S)-2-hydroxy-3-methylbutanedioate
CID 2192559
1,1,3,3-tetrabutoxypropan-2-one
CID 546234

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-butoxy-2-hydroxy-4,4-dimethoxybutanoate?
The IUPAC name of ethyl (2R,3S)-3-butoxy-2-hydroxy-4,4-dimethoxybutanoate (CID 89490647) is ethyl (2R,3S)-3-butoxy-2-hydroxy-4,4-dimethoxybutanoate.
What is the SMILES notation for ethyl (2R,3S)-3-butoxy-2-hydroxy-4,4-dimethoxybutanoate?
The canonical SMILES for ethyl (2R,3S)-3-butoxy-2-hydroxy-4,4-dimethoxybutanoate is CCCCO[C@H](C(OC)OC)[C@@H](O)C(=O)OCC.
What is the InChIKey of ethyl (2R,3S)-3-butoxy-2-hydroxy-4,4-dimethoxybutanoate?
The InChIKey is UIRYDRAKKOZJTP-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H24O6/c1-5-7-8-18-10(12(15-3)16-4)9(13)11(14)17-6-2/h9-10,12-13H,5-8H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of ethyl (2R,3S)-3-butoxy-2-hydroxy-4,4-dimethoxybutanoate?
ethyl (2R,3S)-3-butoxy-2-hydroxy-4,4-dimethoxybutanoate has a molecular weight of 264.32 g/mol, XLogP of 0.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-butoxy-2-hydroxy-4,4-dimethoxybutanoate is sourced from PubChem (CID 89490647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).