4-(3-methoxy-3-methylpentoxy)-4-methylpentanoic acid

C13H26O4 — CID 123341828

IUPAC4-(3-methoxy-3-methylpentoxy)-4-methylpentanoic acid
SMILESCCC(C)(CCOC(C)(C)CCC(=O)O)OC
InChIInChI=1S/C13H26O4/c1-6-13(4,16-5)9-10-17-12(2,3)8-7-11(14)15/h6-10H2,1-5H3,(H,14,15)
InChIKeyBIGZTJRILVQRRM-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.85
Rot. Bonds9

About 4-(3-methoxy-3-methylpentoxy)-4-methylpentanoic acid

4-(3-methoxy-3-methylpentoxy)-4-methylpentanoic acid (PubChem CID 123341828) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-(3-methoxy-3-methylpentoxy)-4-methylpentanoic acid.

Molecular Properties

Compound Name4-(3-methoxy-3-methylpentoxy)-4-methylpentanoic acid
PubChem CID123341828
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name4-(3-methoxy-3-methylpentoxy)-4-methylpentanoic acid
SMILESCCC(C)(CCOC(C)(C)CCC(=O)O)OC
InChIInChI=1S/C13H26O4/c1-6-13(4,16-5)9-10-17-12(2,3)8-7-11(14)15/h6-10H2,1-5H3,(H,14,15)
InChIKeyBIGZTJRILVQRRM-UHFFFAOYSA-N
XLogP2.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-3-methylpentoxy)-4-methylpentanoic acid?
The IUPAC name of 4-(3-methoxy-3-methylpentoxy)-4-methylpentanoic acid (CID 123341828) is 4-(3-methoxy-3-methylpentoxy)-4-methylpentanoic acid.
What is the SMILES notation for 4-(3-methoxy-3-methylpentoxy)-4-methylpentanoic acid?
The canonical SMILES for 4-(3-methoxy-3-methylpentoxy)-4-methylpentanoic acid is CCC(C)(CCOC(C)(C)CCC(=O)O)OC.
What is the InChIKey of 4-(3-methoxy-3-methylpentoxy)-4-methylpentanoic acid?
The InChIKey is BIGZTJRILVQRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4/c1-6-13(4,16-5)9-10-17-12(2,3)8-7-11(14)15/h6-10H2,1-5H3,(H,14,15).
What are the key properties of 4-(3-methoxy-3-methylpentoxy)-4-methylpentanoic acid?
4-(3-methoxy-3-methylpentoxy)-4-methylpentanoic acid has a molecular weight of 246.35 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-3-methylpentoxy)-4-methylpentanoic acid is sourced from PubChem (CID 123341828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).