1-O-acetyl 3-O-methyl (2S)-2-ethyl-2-propan-2-ylpropanedioate

C11H18O5 — CID 118967880

IUPAC1-O-acetyl 3-O-methyl (2S)-2-ethyl-2-propan-2-ylpropanedioate
SMILESCC[C@](C(=O)OC)(C(=O)OC(C)=O)C(C)C
InChIInChI=1S/C11H18O5/c1-6-11(7(2)3,9(13)15-5)10(14)16-8(4)12/h7H,6H2,1-5H3/t11-/m0/s1
InChIKeyJKQVSGAXJKWHLB-NSHDSACASA-N
MW230.26 g/mol
LogP1.30
Rot. Bonds4

About 1-O-acetyl 3-O-methyl (2S)-2-ethyl-2-propan-2-ylpropanedioate

1-O-acetyl 3-O-methyl (2S)-2-ethyl-2-propan-2-ylpropanedioate (PubChem CID 118967880) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 1-O-acetyl 3-O-methyl (2S)-2-ethyl-2-propan-2-ylpropanedioate.

Molecular Properties

Compound Name1-O-acetyl 3-O-methyl (2S)-2-ethyl-2-propan-2-ylpropanedioate
PubChem CID118967880
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name1-O-acetyl 3-O-methyl (2S)-2-ethyl-2-propan-2-ylpropanedioate
SMILESCC[C@](C(=O)OC)(C(=O)OC(C)=O)C(C)C
InChIInChI=1S/C11H18O5/c1-6-11(7(2)3,9(13)15-5)10(14)16-8(4)12/h7H,6H2,1-5H3/t11-/m0/s1
InChIKeyJKQVSGAXJKWHLB-NSHDSACASA-N
XLogP1.30
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-acetyl 3-O-ethyl 2-ethyl-2-propan-2-ylpropanedioate
CID 118967839
2-methoxycarbonyl-2-propan-2-ylpentanoic acid
CID 174500981
methyl (2R)-2-ethyl-2,3-dimethylbutanoate
CID 118967887
2-(difluoromethyl)-2-methoxycarbonylbutanoic acid
CID 175694660
heptakis(1-O-acetyl 3-O-ethyl 2-ethyl-2-methylpropanedioate);heptakis(1-O-acetyl 3-O-methyl 2-ethyl-2-methylpropanedioate)
CID 158550023
dimethyl 2-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpropanedioate
CID 21113532
acetyl 2,2,3-trimethylpentanoate
CID 138692448
acetyl 2-hydroxy-2,3-dimethylpentanoate
CID 174617491
dimethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate
CID 59309466
dimethyl 2,2-di(propan-2-yl)propanedioate
CID 22899345
methyl 2-acetyloxy-2,4-dimethylpentanoate
CID 166684864
methyl 2-ethyl-2,3-dimethylpentanoate
CID 23269301

Frequently Asked Questions

What is the IUPAC name of 1-O-acetyl 3-O-methyl (2S)-2-ethyl-2-propan-2-ylpropanedioate?
The IUPAC name of 1-O-acetyl 3-O-methyl (2S)-2-ethyl-2-propan-2-ylpropanedioate (CID 118967880) is 1-O-acetyl 3-O-methyl (2S)-2-ethyl-2-propan-2-ylpropanedioate.
What is the SMILES notation for 1-O-acetyl 3-O-methyl (2S)-2-ethyl-2-propan-2-ylpropanedioate?
The canonical SMILES for 1-O-acetyl 3-O-methyl (2S)-2-ethyl-2-propan-2-ylpropanedioate is CC[C@](C(=O)OC)(C(=O)OC(C)=O)C(C)C.
What is the InChIKey of 1-O-acetyl 3-O-methyl (2S)-2-ethyl-2-propan-2-ylpropanedioate?
The InChIKey is JKQVSGAXJKWHLB-NSHDSACASA-N. The full InChI is InChI=1S/C11H18O5/c1-6-11(7(2)3,9(13)15-5)10(14)16-8(4)12/h7H,6H2,1-5H3/t11-/m0/s1.
What are the key properties of 1-O-acetyl 3-O-methyl (2S)-2-ethyl-2-propan-2-ylpropanedioate?
1-O-acetyl 3-O-methyl (2S)-2-ethyl-2-propan-2-ylpropanedioate has a molecular weight of 230.26 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-acetyl 3-O-methyl (2S)-2-ethyl-2-propan-2-ylpropanedioate is sourced from PubChem (CID 118967880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).