ethyl 3-hydroxy-2,2-dimethoxybutanoate

C8H16O5 — CID 88708132

IUPACethyl 3-hydroxy-2,2-dimethoxybutanoate
SMILESCCOC(=O)C(OC)(OC)C(C)O
InChIInChI=1S/C8H16O5/c1-5-13-7(10)8(11-3,12-4)6(2)9/h6,9H,5H2,1-4H3
InChIKeyRNFOLGYOAOZZQU-UHFFFAOYSA-N
MW192.21 g/mol
LogP-0.08
Rot. Bonds5

About ethyl 3-hydroxy-2,2-dimethoxybutanoate

ethyl 3-hydroxy-2,2-dimethoxybutanoate (PubChem CID 88708132) has the molecular formula C8H16O5 and a molecular weight of 192.21 g/mol. Its IUPAC name is ethyl 3-hydroxy-2,2-dimethoxybutanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2,2-dimethoxybutanoate
PubChem CID88708132
Molecular FormulaC8H16O5
Molecular Weight192.21 g/mol
Exact Mass192.10
IUPAC Nameethyl 3-hydroxy-2,2-dimethoxybutanoate
SMILESCCOC(=O)C(OC)(OC)C(C)O
InChIInChI=1S/C8H16O5/c1-5-13-7(10)8(11-3,12-4)6(2)9/h6,9H,5H2,1-4H3
InChIKeyRNFOLGYOAOZZQU-UHFFFAOYSA-N
XLogP-0.08
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 131230217
ethyl (2S)-2-amino-3-methyl-2-(trifluoromethyl)butanoate
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diethyl 2-fluoro-2-propan-2-ylpropanedioate
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ethyl 2-(methoxymethyl)-3-methyl-2-propan-2-ylbutanoate
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ethyl (3R)-3-hydroxy-2,2,4-trimethylpentanoate
CID 3246222
5-ethoxy-5-oxo-3,3-di(propan-2-yl)pentanoic acid
CID 174429629
diethyl 2-(2-hydroxyethyl)-2-propan-2-ylpropanedioate
CID 103972920
diethyl 2-(2-ethylbutyl)-2-propan-2-ylpropanedioate
CID 103972944
ethyl 2-chloro-2-methoxypropanoate
CID 139826833
ethyl (2R)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299649
ethyl (2S)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299650
ethyl acetate;bis(propan-2-ol)
CID 87186921

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2,2-dimethoxybutanoate?
The IUPAC name of ethyl 3-hydroxy-2,2-dimethoxybutanoate (CID 88708132) is ethyl 3-hydroxy-2,2-dimethoxybutanoate.
What is the SMILES notation for ethyl 3-hydroxy-2,2-dimethoxybutanoate?
The canonical SMILES for ethyl 3-hydroxy-2,2-dimethoxybutanoate is CCOC(=O)C(OC)(OC)C(C)O.
What is the InChIKey of ethyl 3-hydroxy-2,2-dimethoxybutanoate?
The InChIKey is RNFOLGYOAOZZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5/c1-5-13-7(10)8(11-3,12-4)6(2)9/h6,9H,5H2,1-4H3.
What are the key properties of ethyl 3-hydroxy-2,2-dimethoxybutanoate?
ethyl 3-hydroxy-2,2-dimethoxybutanoate has a molecular weight of 192.21 g/mol, XLogP of -0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2,2-dimethoxybutanoate is sourced from PubChem (CID 88708132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).