2-(ethoxycarbonyloxymethyl)-4-methylpentanoic acid

C10H18O5 — CID 122517226

IUPAC2-(ethoxycarbonyloxymethyl)-4-methylpentanoic acid
SMILESCCOC(=O)OCC(CC(C)C)C(=O)O
InChIInChI=1S/C10H18O5/c1-4-14-10(13)15-6-8(9(11)12)5-7(2)3/h7-8H,4-6H2,1-3H3,(H,11,12)
InChIKeyAAVNDMPGDVLPQI-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.91
Rot. Bonds6

About 2-(ethoxycarbonyloxymethyl)-4-methylpentanoic acid

2-(ethoxycarbonyloxymethyl)-4-methylpentanoic acid (PubChem CID 122517226) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-(ethoxycarbonyloxymethyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(ethoxycarbonyloxymethyl)-4-methylpentanoic acid
PubChem CID122517226
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name2-(ethoxycarbonyloxymethyl)-4-methylpentanoic acid
SMILESCCOC(=O)OCC(CC(C)C)C(=O)O
InChIInChI=1S/C10H18O5/c1-4-14-10(13)15-6-8(9(11)12)5-7(2)3/h7-8H,4-6H2,1-3H3,(H,11,12)
InChIKeyAAVNDMPGDVLPQI-UHFFFAOYSA-N
XLogP1.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-ethoxy-2-oxoethyl)-4-methylpentanoic acid
CID 14303036
4-methyl-2-(2-methylpropoxymethyl)pentanoic acid
CID 23168896
(2R)-2-(fluoromethyl)-4-methylpentanoic acid
CID 129304901
alumane;4-methyl-2-(2-methylpropyl)pentanoic acid
CID 173457515
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
ethyl 2-(aminomethyl)-4-methylpentanoate
CID 16641205
ethyl (2S)-2-(aminomethyl)-4-methylpentanoate
CID 94397761
CID 175796855
CID 175796855
diethyl (2S)-2-(2-methylpropyl)butanedioate
CID 102063986
4-methyl-2-[(4-methylphenoxy)methyl]pentanoic acid
CID 117242212
acetylene;diethyl carbonate
CID 87073597
magnesium;diethyl carbonate;hydride
CID 173249173

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxycarbonyloxymethyl)-4-methylpentanoic acid?
The IUPAC name of 2-(ethoxycarbonyloxymethyl)-4-methylpentanoic acid (CID 122517226) is 2-(ethoxycarbonyloxymethyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(ethoxycarbonyloxymethyl)-4-methylpentanoic acid?
The canonical SMILES for 2-(ethoxycarbonyloxymethyl)-4-methylpentanoic acid is CCOC(=O)OCC(CC(C)C)C(=O)O.
What is the InChIKey of 2-(ethoxycarbonyloxymethyl)-4-methylpentanoic acid?
The InChIKey is AAVNDMPGDVLPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5/c1-4-14-10(13)15-6-8(9(11)12)5-7(2)3/h7-8H,4-6H2,1-3H3,(H,11,12).
What are the key properties of 2-(ethoxycarbonyloxymethyl)-4-methylpentanoic acid?
2-(ethoxycarbonyloxymethyl)-4-methylpentanoic acid has a molecular weight of 218.25 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxycarbonyloxymethyl)-4-methylpentanoic acid is sourced from PubChem (CID 122517226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).