(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate

C22H32O3 — CID 71175045

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate
SMILESCCC(C)c1ccc(OCC(=O)OC2CC3CCC2(C)C3(C)C)cc1
InChIInChI=1S/C22H32O3/c1-6-15(2)16-7-9-18(10-8-16)24-14-20(23)25-19-13-17-11-12-22(19,5)21(17,3)4/h7-10,15,17,19H,6,11-14H2,1-5H3
InChIKeyDNDUKHXWUOWRAM-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.34
Rot. Bonds6

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate (PubChem CID 71175045) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate
PubChem CID71175045
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate
SMILESCCC(C)c1ccc(OCC(=O)OC2CC3CCC2(C)C3(C)C)cc1
InChIInChI=1S/C22H32O3/c1-6-15(2)16-7-9-18(10-8-16)24-14-20(23)25-19-13-17-11-12-22(19,5)21(17,3)4/h7-10,15,17,19H,6,11-14H2,1-5H3
InChIKeyDNDUKHXWUOWRAM-UHFFFAOYSA-N
XLogP5.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-adamantyl 2-(4-butan-2-ylphenoxy)acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate
CID 159452852
2-[(4-butan-2-ylphenyl)methyl]-3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid
CID 21339948
[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 91748871
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate
CID 102316654
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
CID 46738620
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-propan-2-ylsulfanylacetate
CID 112725634
3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid
CID 917424
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate
CID 2832696
1-(4-butan-2-ylphenoxy)propan-2-one
CID 59101826
dimethyl-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-[2-oxo-2-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 25425263
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate (CID 71175045) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate is CCC(C)c1ccc(OCC(=O)OC2CC3CCC2(C)C3(C)C)cc1.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate?
The InChIKey is DNDUKHXWUOWRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3/c1-6-15(2)16-7-9-18(10-8-16)24-14-20(23)25-19-13-17-11-12-22(19,5)21(17,3)4/h7-10,15,17,19H,6,11-14H2,1-5H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate has a molecular weight of 344.50 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate is sourced from PubChem (CID 71175045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).