[2-(2-bicyclo[2.2.1]heptanyloxy)-2-(4-butan-2-ylphenoxy)ethyl] acetate

C21H30O4 — CID 89342299

IUPAC[2-(2-bicyclo[2.2.1]heptanyloxy)-2-(4-butan-2-ylphenoxy)ethyl] acetate
SMILESCCC(C)c1ccc(OC(COC(C)=O)OC2CC3CCC2C3)cc1
InChIInChI=1S/C21H30O4/c1-4-14(2)17-7-9-19(10-8-17)24-21(13-23-15(3)22)25-20-12-16-5-6-18(20)11-16/h7-10,14,16,18,20-21H,4-6,11-13H2,1-3H3
InChIKeyLVWOQTUILMSVKM-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.67
Rot. Bonds8

About [2-(2-bicyclo[2.2.1]heptanyloxy)-2-(4-butan-2-ylphenoxy)ethyl] acetate

[2-(2-bicyclo[2.2.1]heptanyloxy)-2-(4-butan-2-ylphenoxy)ethyl] acetate (PubChem CID 89342299) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is [2-(2-bicyclo[2.2.1]heptanyloxy)-2-(4-butan-2-ylphenoxy)ethyl] acetate.

Molecular Properties

Compound Name[2-(2-bicyclo[2.2.1]heptanyloxy)-2-(4-butan-2-ylphenoxy)ethyl] acetate
PubChem CID89342299
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name[2-(2-bicyclo[2.2.1]heptanyloxy)-2-(4-butan-2-ylphenoxy)ethyl] acetate
SMILESCCC(C)c1ccc(OC(COC(C)=O)OC2CC3CCC2C3)cc1
InChIInChI=1S/C21H30O4/c1-4-14(2)17-7-9-19(10-8-17)24-21(13-23-15(3)22)25-20-12-16-5-6-18(20)11-16/h7-10,14,16,18,20-21H,4-6,11-13H2,1-3H3
InChIKeyLVWOQTUILMSVKM-UHFFFAOYSA-N
XLogP4.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butan-2-ylphenol;(4-butan-2-ylphenyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 162122296
[2-(4-butan-2-ylphenoxy)-2-cyclohexyloxyethyl] benzoate
CID 89342296
(4-butan-2-ylphenyl) 2-methylpropanoate
CID 155645541
2-bicyclo[2.2.1]heptanyl 2-(4-hydroxyphenyl)propanoate
CID 150736064
2-[3-(4-butan-2-ylphenoxy)butoxy]ethyl acetate
CID 122599570
2-adamantyl 2-methylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene
CID 123587684
(1S)-1-[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]ethanamine
CID 114245427
(1R)-1-[4-(2-bicyclo[2.2.1]heptanyloxy)phenyl]ethanol
CID 114245585
3-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxy]-4-(trifluoromethyl)benzoic acid
CID 170686478
2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane
CID 118649878
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967
(4-butan-2-ylphenyl) adamantane-1-carboxylate
CID 89342175

Frequently Asked Questions

What is the IUPAC name of [2-(2-bicyclo[2.2.1]heptanyloxy)-2-(4-butan-2-ylphenoxy)ethyl] acetate?
The IUPAC name of [2-(2-bicyclo[2.2.1]heptanyloxy)-2-(4-butan-2-ylphenoxy)ethyl] acetate (CID 89342299) is [2-(2-bicyclo[2.2.1]heptanyloxy)-2-(4-butan-2-ylphenoxy)ethyl] acetate.
What is the SMILES notation for [2-(2-bicyclo[2.2.1]heptanyloxy)-2-(4-butan-2-ylphenoxy)ethyl] acetate?
The canonical SMILES for [2-(2-bicyclo[2.2.1]heptanyloxy)-2-(4-butan-2-ylphenoxy)ethyl] acetate is CCC(C)c1ccc(OC(COC(C)=O)OC2CC3CCC2C3)cc1.
What is the InChIKey of [2-(2-bicyclo[2.2.1]heptanyloxy)-2-(4-butan-2-ylphenoxy)ethyl] acetate?
The InChIKey is LVWOQTUILMSVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-4-14(2)17-7-9-19(10-8-17)24-21(13-23-15(3)22)25-20-12-16-5-6-18(20)11-16/h7-10,14,16,18,20-21H,4-6,11-13H2,1-3H3.
What are the key properties of [2-(2-bicyclo[2.2.1]heptanyloxy)-2-(4-butan-2-ylphenoxy)ethyl] acetate?
[2-(2-bicyclo[2.2.1]heptanyloxy)-2-(4-butan-2-ylphenoxy)ethyl] acetate has a molecular weight of 346.47 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bicyclo[2.2.1]heptanyloxy)-2-(4-butan-2-ylphenoxy)ethyl] acetate is sourced from PubChem (CID 89342299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).