3,3,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentanoic acid

C12H24O3 — CID 130214670

IUPAC3,3,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentanoic acid
SMILESCC(COC(C)(C)C)C(C)(C)CC(=O)O
InChIInChI=1S/C12H24O3/c1-9(8-15-11(2,3)4)12(5,6)7-10(13)14/h9H,7-8H2,1-6H3,(H,13,14)
InChIKeyJRQLCVYUUXYDRC-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.94
Rot. Bonds5

About 3,3,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentanoic acid

3,3,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentanoic acid (PubChem CID 130214670) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 3,3,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentanoic acid.

Molecular Properties

Compound Name3,3,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentanoic acid
PubChem CID130214670
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name3,3,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentanoic acid
SMILESCC(COC(C)(C)C)C(C)(C)CC(=O)O
InChIInChI=1S/C12H24O3/c1-9(8-15-11(2,3)4)12(5,6)7-10(13)14/h9H,7-8H2,1-6H3,(H,13,14)
InChIKeyJRQLCVYUUXYDRC-UHFFFAOYSA-N
XLogP2.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentanoic acid?
The IUPAC name of 3,3,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentanoic acid (CID 130214670) is 3,3,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentanoic acid.
What is the SMILES notation for 3,3,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentanoic acid?
The canonical SMILES for 3,3,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentanoic acid is CC(COC(C)(C)C)C(C)(C)CC(=O)O.
What is the InChIKey of 3,3,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentanoic acid?
The InChIKey is JRQLCVYUUXYDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-9(8-15-11(2,3)4)12(5,6)7-10(13)14/h9H,7-8H2,1-6H3,(H,13,14).
What are the key properties of 3,3,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentanoic acid?
3,3,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentanoic acid has a molecular weight of 216.32 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentanoic acid is sourced from PubChem (CID 130214670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).