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

C44H62O6 — CID 159452852

IUPAC2-adamantyl 2-(4-butan-2-ylphenoxy)acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate
SMILESCCC(C)c1ccc(OCC(=O)OC2C3CC4CC(C3)CC2C4)cc1.CCC(C)c1ccc(OCC(=O)OC2CC3CCC2(C)C3(C)C)cc1
InChIInChI=1S/C22H30O3.C22H32O3/c1-3-14(2)17-4-6-20(7-5-17)24-13-21(23)25-22-18-9-15-8-16(11-18)12-19(22)10-15;1-6-15(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/h4-7,14-16,18-19,22H,3,8-13H2,1-2H3;7-10,15,17,19H,6,11-14H2,1-5H3
InChIKeyLTPFRICHMDXWIA-UHFFFAOYSA-N
MW686.97 g/mol
LogP10.28
Rot. Bonds12

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

2-adamantyl 2-(4-butan-2-ylphenoxy)acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate (PubChem CID 159452852) has the molecular formula C44H62O6 and a molecular weight of 686.97 g/mol. Its IUPAC name is 2-adamantyl 2-(4-butan-2-ylphenoxy)acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name2-adamantyl 2-(4-butan-2-ylphenoxy)acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate
PubChem CID159452852
Molecular FormulaC44H62O6
Molecular Weight686.97 g/mol
Exact Mass686.45
IUPAC Name2-adamantyl 2-(4-butan-2-ylphenoxy)acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate
SMILESCCC(C)c1ccc(OCC(=O)OC2C3CC4CC(C3)CC2C4)cc1.CCC(C)c1ccc(OCC(=O)OC2CC3CCC2(C)C3(C)C)cc1
InChIInChI=1S/C22H30O3.C22H32O3/c1-3-14(2)17-4-6-20(7-5-17)24-13-21(23)25-22-18-9-15-8-16(11-18)12-19(22)10-15;1-6-15(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/h4-7,14-16,18-19,22H,3,8-13H2,1-2H3;7-10,15,17,19H,6,11-14H2,1-5H3
InChIKeyLTPFRICHMDXWIA-UHFFFAOYSA-N
XLogP10.28
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.97
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate
CID 71175045
2-[(4-butan-2-ylphenyl)methyl]-3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid
CID 21339948
(2-hexyl-2-adamantyl) 2-(4-butan-2-ylphenoxy)acetate
CID 59267017
[(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
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylbutanoate
CID 15524551
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
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyloxybenzoate
CID 162999671

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl 2-(4-butan-2-ylphenoxy)acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate?
The IUPAC name of 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) is 2-adamantyl 2-(4-butan-2-ylphenoxy)acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate.
What is the SMILES notation for 2-adamantyl 2-(4-butan-2-ylphenoxy)acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate?
The canonical SMILES for 2-adamantyl 2-(4-butan-2-ylphenoxy)acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate is CCC(C)c1ccc(OCC(=O)OC2C3CC4CC(C3)CC2C4)cc1.CCC(C)c1ccc(OCC(=O)OC2CC3CCC2(C)C3(C)C)cc1.
What is the InChIKey of 2-adamantyl 2-(4-butan-2-ylphenoxy)acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate?
The InChIKey is LTPFRICHMDXWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3.C22H32O3/c1-3-14(2)17-4-6-20(7-5-17)24-13-21(23)25-22-18-9-15-8-16(11-18)12-19(22)10-15;1-6-15(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/h4-7,14-16,18-19,22H,3,8-13H2,1-2H3;7-10,15,17,19H,6,11-14H2,1-5H3.
What are the key properties of 2-adamantyl 2-(4-butan-2-ylphenoxy)acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate?
2-adamantyl 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 686.97 g/mol, XLogP of 10.28, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl 2-(4-butan-2-ylphenoxy)acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate is sourced from PubChem (CID 159452852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).