2-[2-ethyl-2-(3-ethylpentoxymethyl)butoxy]acetic acid

C16H32O4 — CID 121429682

IUPAC2-[2-ethyl-2-(3-ethylpentoxymethyl)butoxy]acetic acid
SMILESCCC(CC)CCOCC(CC)(CC)COCC(=O)O
InChIInChI=1S/C16H32O4/c1-5-14(6-2)9-10-19-12-16(7-3,8-4)13-20-11-15(17)18/h14H,5-13H2,1-4H3,(H,17,18)
InChIKeyOOQDYFQLCLWKTH-UHFFFAOYSA-N
MW288.43 g/mol
LogP3.74
Rot. Bonds13

About 2-[2-ethyl-2-(3-ethylpentoxymethyl)butoxy]acetic acid

2-[2-ethyl-2-(3-ethylpentoxymethyl)butoxy]acetic acid (PubChem CID 121429682) has the molecular formula C16H32O4 and a molecular weight of 288.43 g/mol. Its IUPAC name is 2-[2-ethyl-2-(3-ethylpentoxymethyl)butoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethyl-2-(3-ethylpentoxymethyl)butoxy]acetic acid
PubChem CID121429682
Molecular FormulaC16H32O4
Molecular Weight288.43 g/mol
Exact Mass288.23
IUPAC Name2-[2-ethyl-2-(3-ethylpentoxymethyl)butoxy]acetic acid
SMILESCCC(CC)CCOCC(CC)(CC)COCC(=O)O
InChIInChI=1S/C16H32O4/c1-5-14(6-2)9-10-19-12-16(7-3,8-4)13-20-11-15(17)18/h14H,5-13H2,1-4H3,(H,17,18)
InChIKeyOOQDYFQLCLWKTH-UHFFFAOYSA-N
XLogP3.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-2-(3-ethylpentoxymethyl)butoxy]acetic acid?
The IUPAC name of 2-[2-ethyl-2-(3-ethylpentoxymethyl)butoxy]acetic acid (CID 121429682) is 2-[2-ethyl-2-(3-ethylpentoxymethyl)butoxy]acetic acid.
What is the SMILES notation for 2-[2-ethyl-2-(3-ethylpentoxymethyl)butoxy]acetic acid?
The canonical SMILES for 2-[2-ethyl-2-(3-ethylpentoxymethyl)butoxy]acetic acid is CCC(CC)CCOCC(CC)(CC)COCC(=O)O.
What is the InChIKey of 2-[2-ethyl-2-(3-ethylpentoxymethyl)butoxy]acetic acid?
The InChIKey is OOQDYFQLCLWKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O4/c1-5-14(6-2)9-10-19-12-16(7-3,8-4)13-20-11-15(17)18/h14H,5-13H2,1-4H3,(H,17,18).
What are the key properties of 2-[2-ethyl-2-(3-ethylpentoxymethyl)butoxy]acetic acid?
2-[2-ethyl-2-(3-ethylpentoxymethyl)butoxy]acetic acid has a molecular weight of 288.43 g/mol, XLogP of 3.74, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-2-(3-ethylpentoxymethyl)butoxy]acetic acid is sourced from PubChem (CID 121429682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).