4,4-dimethyl-3-(2-prop-2-ynoxyethoxy)pentanoic acid

C12H20O4 — CID 175565658

IUPAC4,4-dimethyl-3-(2-prop-2-ynoxyethoxy)pentanoic acid
SMILESC#CCOCCOC(CC(=O)O)C(C)(C)C
InChIInChI=1S/C12H20O4/c1-5-6-15-7-8-16-10(9-11(13)14)12(2,3)4/h1,10H,6-9H2,2-4H3,(H,13,14)
InChIKeyLZSQOBQKIFMDPJ-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.54
Rot. Bonds7

About 4,4-dimethyl-3-(2-prop-2-ynoxyethoxy)pentanoic acid

4,4-dimethyl-3-(2-prop-2-ynoxyethoxy)pentanoic acid (PubChem CID 175565658) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4,4-dimethyl-3-(2-prop-2-ynoxyethoxy)pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-3-(2-prop-2-ynoxyethoxy)pentanoic acid
PubChem CID175565658
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name4,4-dimethyl-3-(2-prop-2-ynoxyethoxy)pentanoic acid
SMILESC#CCOCCOC(CC(=O)O)C(C)(C)C
InChIInChI=1S/C12H20O4/c1-5-6-15-7-8-16-10(9-11(13)14)12(2,3)4/h1,10H,6-9H2,2-4H3,(H,13,14)
InChIKeyLZSQOBQKIFMDPJ-UHFFFAOYSA-N
XLogP1.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(2-prop-2-ynoxyethoxy)pentanoic acid?
The IUPAC name of 4,4-dimethyl-3-(2-prop-2-ynoxyethoxy)pentanoic acid (CID 175565658) is 4,4-dimethyl-3-(2-prop-2-ynoxyethoxy)pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-3-(2-prop-2-ynoxyethoxy)pentanoic acid?
The canonical SMILES for 4,4-dimethyl-3-(2-prop-2-ynoxyethoxy)pentanoic acid is C#CCOCCOC(CC(=O)O)C(C)(C)C.
What is the InChIKey of 4,4-dimethyl-3-(2-prop-2-ynoxyethoxy)pentanoic acid?
The InChIKey is LZSQOBQKIFMDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-6-15-7-8-16-10(9-11(13)14)12(2,3)4/h1,10H,6-9H2,2-4H3,(H,13,14).
What are the key properties of 4,4-dimethyl-3-(2-prop-2-ynoxyethoxy)pentanoic acid?
4,4-dimethyl-3-(2-prop-2-ynoxyethoxy)pentanoic acid has a molecular weight of 228.29 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(2-prop-2-ynoxyethoxy)pentanoic acid is sourced from PubChem (CID 175565658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).