4-[2-(2-butoxyethoxy)ethoxy]-2-cyclopropyl-2-methylbutanoic acid

C16H30O5 — CID 104565072

IUPAC4-[2-(2-butoxyethoxy)ethoxy]-2-cyclopropyl-2-methylbutanoic acid
SMILESCCCCOCCOCCOCCC(C)(C(=O)O)C1CC1
InChIInChI=1S/C16H30O5/c1-3-4-8-19-10-12-21-13-11-20-9-7-16(2,15(17)18)14-5-6-14/h14H,3-13H2,1-2H3,(H,17,18)
InChIKeyNGTHAUZEZJJEAJ-UHFFFAOYSA-N
MW302.41 g/mol
LogP2.73
Rot. Bonds14

About 4-[2-(2-butoxyethoxy)ethoxy]-2-cyclopropyl-2-methylbutanoic acid

4-[2-(2-butoxyethoxy)ethoxy]-2-cyclopropyl-2-methylbutanoic acid (PubChem CID 104565072) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is 4-[2-(2-butoxyethoxy)ethoxy]-2-cyclopropyl-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[2-(2-butoxyethoxy)ethoxy]-2-cyclopropyl-2-methylbutanoic acid
PubChem CID104565072
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Name4-[2-(2-butoxyethoxy)ethoxy]-2-cyclopropyl-2-methylbutanoic acid
SMILESCCCCOCCOCCOCCC(C)(C(=O)O)C1CC1
InChIInChI=1S/C16H30O5/c1-3-4-8-19-10-12-21-13-11-20-9-7-16(2,15(17)18)14-5-6-14/h14H,3-13H2,1-2H3,(H,17,18)
InChIKeyNGTHAUZEZJJEAJ-UHFFFAOYSA-N
XLogP2.73
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,4-Trimethyl-3-carboxyisopropylpentanoic acid isobutyl ester
CID 132277953
cis-(1R,3S)-1-tert-butyl-2,2-dimethyl-3-[3-(2-methylpropoxy)-3-oxoprop-1-ynyl]cyclopropane-1-carboxylic acid
CID 18599619
cis-(1R,3S)-3-(3-butoxy-3-oxoprop-1-ynyl)-1-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 18599621
cis-(1R,3S)-1-tert-butyl-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-ynyl)cyclopropane-1-carboxylic acid
CID 18599623
cis-(1R,3S)-1-tert-butyl-2,2-dimethyl-3-(3-oxo-3-pentoxyprop-1-ynyl)cyclopropane-1-carboxylic acid
CID 18599625
2-[2-[2-(2-Methylbutanoyloxy)ethylperoxy]ethyl]pentanoic acid
CID 21045121
Hexyl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 23073798
2-[2-[2-(2,2-Dimethylbutanoyloxy)ethylperoxy]ethyl]pentanoic acid
CID 58716048
2-[2-[2-(2,2-Dimethylbutanoyloxy)ethoxy]-2-oxoethyl]pentanoic acid
CID 59815563
1-[2-(2-Methoxyethoxy)ethyl]cyclobutane-1-carboxylic acid
CID 65194855
1-[2-(2-Methoxyethoxy)ethyl]cyclopropane-1-carboxylic acid
CID 66024415
3-(2,2-Dimethylpropanoyloxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 67120936

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-butoxyethoxy)ethoxy]-2-cyclopropyl-2-methylbutanoic acid?
The IUPAC name of 4-[2-(2-butoxyethoxy)ethoxy]-2-cyclopropyl-2-methylbutanoic acid (CID 104565072) is 4-[2-(2-butoxyethoxy)ethoxy]-2-cyclopropyl-2-methylbutanoic acid.
What is the SMILES notation for 4-[2-(2-butoxyethoxy)ethoxy]-2-cyclopropyl-2-methylbutanoic acid?
The canonical SMILES for 4-[2-(2-butoxyethoxy)ethoxy]-2-cyclopropyl-2-methylbutanoic acid is CCCCOCCOCCOCCC(C)(C(=O)O)C1CC1.
What is the InChIKey of 4-[2-(2-butoxyethoxy)ethoxy]-2-cyclopropyl-2-methylbutanoic acid?
The InChIKey is NGTHAUZEZJJEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O5/c1-3-4-8-19-10-12-21-13-11-20-9-7-16(2,15(17)18)14-5-6-14/h14H,3-13H2,1-2H3,(H,17,18).
What are the key properties of 4-[2-(2-butoxyethoxy)ethoxy]-2-cyclopropyl-2-methylbutanoic acid?
4-[2-(2-butoxyethoxy)ethoxy]-2-cyclopropyl-2-methylbutanoic acid has a molecular weight of 302.41 g/mol, XLogP of 2.73, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-butoxyethoxy)ethoxy]-2-cyclopropyl-2-methylbutanoic acid is sourced from PubChem (CID 104565072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).