ethyl 3-hydroxy-4,4-dimethoxy-3-methyl-2-propan-2-ylbutanoate

C12H24O5 — CID 66038601

IUPACethyl 3-hydroxy-4,4-dimethoxy-3-methyl-2-propan-2-ylbutanoate
SMILESCCOC(=O)C(C(C)C)C(C)(O)C(OC)OC
InChIInChI=1S/C12H24O5/c1-7-17-10(13)9(8(2)3)12(4,14)11(15-5)16-6/h8-9,11,14H,7H2,1-6H3
InChIKeyDXXZPXLDEVBBOU-UHFFFAOYSA-N
MW248.32 g/mol
LogP1.19
Rot. Bonds7

About ethyl 3-hydroxy-4,4-dimethoxy-3-methyl-2-propan-2-ylbutanoate

ethyl 3-hydroxy-4,4-dimethoxy-3-methyl-2-propan-2-ylbutanoate (PubChem CID 66038601) has the molecular formula C12H24O5 and a molecular weight of 248.32 g/mol. Its IUPAC name is ethyl 3-hydroxy-4,4-dimethoxy-3-methyl-2-propan-2-ylbutanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4,4-dimethoxy-3-methyl-2-propan-2-ylbutanoate
PubChem CID66038601
Molecular FormulaC12H24O5
Molecular Weight248.32 g/mol
Exact Mass248.16
IUPAC Nameethyl 3-hydroxy-4,4-dimethoxy-3-methyl-2-propan-2-ylbutanoate
SMILESCCOC(=O)C(C(C)C)C(C)(O)C(OC)OC
InChIInChI=1S/C12H24O5/c1-7-17-10(13)9(8(2)3)12(4,14)11(15-5)16-6/h8-9,11,14H,7H2,1-6H3
InChIKeyDXXZPXLDEVBBOU-UHFFFAOYSA-N
XLogP1.19
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-hydroxy-4,4-dimethoxy-3-methyl-2-propan-2-ylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3,3-dimethyl-2-propan-2-ylbutanoate
CID 523552
ethyl 3-hydroxy-3-methyl-2-propan-2-ylhex-4-enoate
CID 77110111
3-ethoxycarbonyl-2-(1-methoxyethyl)-4,4-dimethylpentanoic acid
CID 146537904
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
ethyl 3-hydroxy-4-methoxy-3-phenyl-2-propan-2-ylbutanoate
CID 103465940
methyl 3-hydroxy-3-methyl-2-propan-2-ylpentanoate
CID 62395625
ethyl 3-hydroxy-4-(4-methoxyphenyl)-3-methyl-2-propan-2-ylbutanoate
CID 63271146
ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 62396402
ethyl 3,5,5-trimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 123269776
ethyl 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 62397972
ethyl 3-hydroxy-5-methyl-3-phenyl-2-propan-2-ylhexanoate
CID 62396401
ethyl 2-formyl-3,3-dimethylbutanoate
CID 90419513

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4,4-dimethoxy-3-methyl-2-propan-2-ylbutanoate?
The IUPAC name of ethyl 3-hydroxy-4,4-dimethoxy-3-methyl-2-propan-2-ylbutanoate (CID 66038601) is ethyl 3-hydroxy-4,4-dimethoxy-3-methyl-2-propan-2-ylbutanoate.
What is the SMILES notation for ethyl 3-hydroxy-4,4-dimethoxy-3-methyl-2-propan-2-ylbutanoate?
The canonical SMILES for ethyl 3-hydroxy-4,4-dimethoxy-3-methyl-2-propan-2-ylbutanoate is CCOC(=O)C(C(C)C)C(C)(O)C(OC)OC.
What is the InChIKey of ethyl 3-hydroxy-4,4-dimethoxy-3-methyl-2-propan-2-ylbutanoate?
The InChIKey is DXXZPXLDEVBBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O5/c1-7-17-10(13)9(8(2)3)12(4,14)11(15-5)16-6/h8-9,11,14H,7H2,1-6H3.
What are the key properties of ethyl 3-hydroxy-4,4-dimethoxy-3-methyl-2-propan-2-ylbutanoate?
ethyl 3-hydroxy-4,4-dimethoxy-3-methyl-2-propan-2-ylbutanoate has a molecular weight of 248.32 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4,4-dimethoxy-3-methyl-2-propan-2-ylbutanoate is sourced from PubChem (CID 66038601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).