ethyl 4-ethoxycarbonyloxy-2,2-dimethylpentanoate

C12H22O5 — CID 122517220

IUPACethyl 4-ethoxycarbonyloxy-2,2-dimethylpentanoate
SMILESCCOC(=O)OC(C)CC(C)(C)C(=O)OCC
InChIInChI=1S/C12H22O5/c1-6-15-10(13)12(4,5)8-9(3)17-11(14)16-7-2/h9H,6-8H2,1-5H3
InChIKeyDGCMXHQERXXKAT-UHFFFAOYSA-N
MW246.30 g/mol
LogP2.53
Rot. Bonds6

About ethyl 4-ethoxycarbonyloxy-2,2-dimethylpentanoate

ethyl 4-ethoxycarbonyloxy-2,2-dimethylpentanoate (PubChem CID 122517220) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is ethyl 4-ethoxycarbonyloxy-2,2-dimethylpentanoate.

Molecular Properties

Compound Nameethyl 4-ethoxycarbonyloxy-2,2-dimethylpentanoate
PubChem CID122517220
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Nameethyl 4-ethoxycarbonyloxy-2,2-dimethylpentanoate
SMILESCCOC(=O)OC(C)CC(C)(C)C(=O)OCC
InChIInChI=1S/C12H22O5/c1-6-15-10(13)12(4,5)8-9(3)17-11(14)16-7-2/h9H,6-8H2,1-5H3
InChIKeyDGCMXHQERXXKAT-UHFFFAOYSA-N
XLogP2.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethoxycarbonyloxy-2,2-dimethylpentanoate?
The IUPAC name of ethyl 4-ethoxycarbonyloxy-2,2-dimethylpentanoate (CID 122517220) is ethyl 4-ethoxycarbonyloxy-2,2-dimethylpentanoate.
What is the SMILES notation for ethyl 4-ethoxycarbonyloxy-2,2-dimethylpentanoate?
The canonical SMILES for ethyl 4-ethoxycarbonyloxy-2,2-dimethylpentanoate is CCOC(=O)OC(C)CC(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 4-ethoxycarbonyloxy-2,2-dimethylpentanoate?
The InChIKey is DGCMXHQERXXKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-6-15-10(13)12(4,5)8-9(3)17-11(14)16-7-2/h9H,6-8H2,1-5H3.
What are the key properties of ethyl 4-ethoxycarbonyloxy-2,2-dimethylpentanoate?
ethyl 4-ethoxycarbonyloxy-2,2-dimethylpentanoate has a molecular weight of 246.30 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethoxycarbonyloxy-2,2-dimethylpentanoate is sourced from PubChem (CID 122517220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).