ethyl 2-(ethoxycarbonyloxymethyl)-2-methylpentanoate

C12H22O5 — CID 122517397

IUPACethyl 2-(ethoxycarbonyloxymethyl)-2-methylpentanoate
SMILESCCCC(C)(COC(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H22O5/c1-5-8-12(4,10(13)15-6-2)9-17-11(14)16-7-3/h5-9H2,1-4H3
InChIKeyWIBOETNVBQOPKU-UHFFFAOYSA-N
MW246.30 g/mol
LogP2.53
Rot. Bonds7

About ethyl 2-(ethoxycarbonyloxymethyl)-2-methylpentanoate

ethyl 2-(ethoxycarbonyloxymethyl)-2-methylpentanoate (PubChem CID 122517397) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is ethyl 2-(ethoxycarbonyloxymethyl)-2-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-(ethoxycarbonyloxymethyl)-2-methylpentanoate
PubChem CID122517397
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Nameethyl 2-(ethoxycarbonyloxymethyl)-2-methylpentanoate
SMILESCCCC(C)(COC(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H22O5/c1-5-8-12(4,10(13)15-6-2)9-17-11(14)16-7-3/h5-9H2,1-4H3
InChIKeyWIBOETNVBQOPKU-UHFFFAOYSA-N
XLogP2.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(ethoxycarbonyloxymethyl)-2-methylbutanoate
CID 122517287
ethyl 2-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxymethyl)pentanoate
CID 129082246
ethyl 2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]pentanoate
CID 129082252
ethyl 3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)carbonyloxy-2,2-dimethylpropanoate
CID 87257255
2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate
CID 139362815
ethyl 2-fluoro-2-methylpentanoate
CID 157367290
ethyl 2-(2-ethoxycarbonyloxyethyl)-2,4-dimethylpentanoate
CID 122517263
ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate
CID 122399068
CID 175796855
CID 175796855
diethyl 2,2-ditert-butylpropanedioate
CID 141391919
diethyl 2,4-dimethyl-2-pentylpentanedioate
CID 59087339
ethyl 2-(hydroxymethyl)-2-methyl-3-[2-(3-oxopropoxy)ethoxycarbonyloxy]propanoate
CID 58312472

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethoxycarbonyloxymethyl)-2-methylpentanoate?
The IUPAC name of ethyl 2-(ethoxycarbonyloxymethyl)-2-methylpentanoate (CID 122517397) is ethyl 2-(ethoxycarbonyloxymethyl)-2-methylpentanoate.
What is the SMILES notation for ethyl 2-(ethoxycarbonyloxymethyl)-2-methylpentanoate?
The canonical SMILES for ethyl 2-(ethoxycarbonyloxymethyl)-2-methylpentanoate is CCCC(C)(COC(=O)OCC)C(=O)OCC.
What is the InChIKey of ethyl 2-(ethoxycarbonyloxymethyl)-2-methylpentanoate?
The InChIKey is WIBOETNVBQOPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-5-8-12(4,10(13)15-6-2)9-17-11(14)16-7-3/h5-9H2,1-4H3.
What are the key properties of ethyl 2-(ethoxycarbonyloxymethyl)-2-methylpentanoate?
ethyl 2-(ethoxycarbonyloxymethyl)-2-methylpentanoate has a molecular weight of 246.30 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethoxycarbonyloxymethyl)-2-methylpentanoate is sourced from PubChem (CID 122517397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).