3-ethyl-3-[(2-methylpropan-2-yl)oxymethyl]pentanedioic acid

C12H22O5 — CID 89274364

IUPAC3-ethyl-3-[(2-methylpropan-2-yl)oxymethyl]pentanedioic acid
SMILESCCC(COC(C)(C)C)(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H22O5/c1-5-12(6-9(13)14,7-10(15)16)8-17-11(2,3)4/h5-8H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyYTDCYEIXCNGWFV-UHFFFAOYSA-N
MW246.30 g/mol
LogP2.15
Rot. Bonds7

About 3-ethyl-3-[(2-methylpropan-2-yl)oxymethyl]pentanedioic acid

3-ethyl-3-[(2-methylpropan-2-yl)oxymethyl]pentanedioic acid (PubChem CID 89274364) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 3-ethyl-3-[(2-methylpropan-2-yl)oxymethyl]pentanedioic acid.

Molecular Properties

Compound Name3-ethyl-3-[(2-methylpropan-2-yl)oxymethyl]pentanedioic acid
PubChem CID89274364
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name3-ethyl-3-[(2-methylpropan-2-yl)oxymethyl]pentanedioic acid
SMILESCCC(COC(C)(C)C)(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H22O5/c1-5-12(6-9(13)14,7-10(15)16)8-17-11(2,3)4/h5-8H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyYTDCYEIXCNGWFV-UHFFFAOYSA-N
XLogP2.15
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-3-(hydroxymethyl)pentanoic acid
CID 18509345
3,3-bis(hydroxymethyl)pentanoic acid
CID 123622659
1-methoxy-2,2-bis[(2-methylpropan-2-yl)oxymethyl]butane
CID 171725386
1-methoxy-2-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxymethyl]butane
CID 86682667
3-ethyl-3-propylhexanoic acid
CID 174620976
2-ethyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxymethyl]propane-1,3-diol
CID 166664607
1-ethoxy-3-ethyl-3-[(2-methylpropan-2-yl)oxymethyl]pentane
CID 89254988
3-methoxy-3-methylpentanoic acid
CID 105428921
3,3,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentanoic acid
CID 130214670
2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane
CID 123698451
3,3-di(tridecyl)pentanedioic acid
CID 141126442
3-chloro-3-methylpentanoic acid
CID 13378180

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[(2-methylpropan-2-yl)oxymethyl]pentanedioic acid?
The IUPAC name of 3-ethyl-3-[(2-methylpropan-2-yl)oxymethyl]pentanedioic acid (CID 89274364) is 3-ethyl-3-[(2-methylpropan-2-yl)oxymethyl]pentanedioic acid.
What is the SMILES notation for 3-ethyl-3-[(2-methylpropan-2-yl)oxymethyl]pentanedioic acid?
The canonical SMILES for 3-ethyl-3-[(2-methylpropan-2-yl)oxymethyl]pentanedioic acid is CCC(COC(C)(C)C)(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-ethyl-3-[(2-methylpropan-2-yl)oxymethyl]pentanedioic acid?
The InChIKey is YTDCYEIXCNGWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-5-12(6-9(13)14,7-10(15)16)8-17-11(2,3)4/h5-8H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 3-ethyl-3-[(2-methylpropan-2-yl)oxymethyl]pentanedioic acid?
3-ethyl-3-[(2-methylpropan-2-yl)oxymethyl]pentanedioic acid has a molecular weight of 246.30 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[(2-methylpropan-2-yl)oxymethyl]pentanedioic acid is sourced from PubChem (CID 89274364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).