3,3-di(propan-2-yloxy)propanoic acid

C9H18O4 — CID 87167020

IUPAC3,3-di(propan-2-yloxy)propanoic acid
SMILESCC(C)OC(CC(=O)O)OC(C)C
InChIInChI=1S/C9H18O4/c1-6(2)12-9(5-8(10)11)13-7(3)4/h6-7,9H,5H2,1-4H3,(H,10,11)
InChIKeyWBYYOTVRMRVKEE-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.64
Rot. Bonds6

About 3,3-di(propan-2-yloxy)propanoic acid

3,3-di(propan-2-yloxy)propanoic acid (PubChem CID 87167020) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 3,3-di(propan-2-yloxy)propanoic acid.

Molecular Properties

Compound Name3,3-di(propan-2-yloxy)propanoic acid
PubChem CID87167020
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name3,3-di(propan-2-yloxy)propanoic acid
SMILESCC(C)OC(CC(=O)O)OC(C)C
InChIInChI=1S/C9H18O4/c1-6(2)12-9(5-8(10)11)13-7(3)4/h6-7,9H,5H2,1-4H3,(H,10,11)
InChIKeyWBYYOTVRMRVKEE-UHFFFAOYSA-N
XLogP1.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-di(propan-2-yloxy)propanoic acid?
The IUPAC name of 3,3-di(propan-2-yloxy)propanoic acid (CID 87167020) is 3,3-di(propan-2-yloxy)propanoic acid.
What is the SMILES notation for 3,3-di(propan-2-yloxy)propanoic acid?
The canonical SMILES for 3,3-di(propan-2-yloxy)propanoic acid is CC(C)OC(CC(=O)O)OC(C)C.
What is the InChIKey of 3,3-di(propan-2-yloxy)propanoic acid?
The InChIKey is WBYYOTVRMRVKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-6(2)12-9(5-8(10)11)13-7(3)4/h6-7,9H,5H2,1-4H3,(H,10,11).
What are the key properties of 3,3-di(propan-2-yloxy)propanoic acid?
3,3-di(propan-2-yloxy)propanoic acid has a molecular weight of 190.24 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-di(propan-2-yloxy)propanoic acid is sourced from PubChem (CID 87167020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).