2-cyclohexylpropan-2-yl 3-(4-propan-2-ylphenoxy)adamantane-1-carboxylate

C29H42O3 — CID 90349117

IUPAC2-cyclohexylpropan-2-yl 3-(4-propan-2-ylphenoxy)adamantane-1-carboxylate
SMILESCC(C)c1ccc(OC23CC4CC(C2)CC(C(=O)OC(C)(C)C2CCCCC2)(C4)C3)cc1
InChIInChI=1S/C29H42O3/c1-20(2)23-10-12-25(13-11-23)31-29-17-21-14-22(18-29)16-28(15-21,19-29)26(30)32-27(3,4)24-8-6-5-7-9-24/h10-13,20-22,24H,5-9,14-19H2,1-4H3
InChIKeyCQXVGZTXTSFMJQ-UHFFFAOYSA-N
MW438.65 g/mol
LogP7.43
Rot. Bonds6

About 2-cyclohexylpropan-2-yl 3-(4-propan-2-ylphenoxy)adamantane-1-carboxylate

2-cyclohexylpropan-2-yl 3-(4-propan-2-ylphenoxy)adamantane-1-carboxylate (PubChem CID 90349117) has the molecular formula C29H42O3 and a molecular weight of 438.65 g/mol. Its IUPAC name is 2-cyclohexylpropan-2-yl 3-(4-propan-2-ylphenoxy)adamantane-1-carboxylate.

Molecular Properties

Compound Name2-cyclohexylpropan-2-yl 3-(4-propan-2-ylphenoxy)adamantane-1-carboxylate
PubChem CID90349117
Molecular FormulaC29H42O3
Molecular Weight438.65 g/mol
Exact Mass438.31
IUPAC Name2-cyclohexylpropan-2-yl 3-(4-propan-2-ylphenoxy)adamantane-1-carboxylate
SMILESCC(C)c1ccc(OC23CC4CC(C2)CC(C(=O)OC(C)(C)C2CCCCC2)(C4)C3)cc1
InChIInChI=1S/C29H42O3/c1-20(2)23-10-12-25(13-11-23)31-29-17-21-14-22(18-29)16-28(15-21,19-29)26(30)32-27(3,4)24-8-6-5-7-9-24/h10-13,20-22,24H,5-9,14-19H2,1-4H3
InChIKeyCQXVGZTXTSFMJQ-UHFFFAOYSA-N
XLogP7.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylpropan-2-yl 3-(4-propan-2-ylphenoxy)adamantane-1-carboxylate?
The IUPAC name of 2-cyclohexylpropan-2-yl 3-(4-propan-2-ylphenoxy)adamantane-1-carboxylate (CID 90349117) is 2-cyclohexylpropan-2-yl 3-(4-propan-2-ylphenoxy)adamantane-1-carboxylate.
What is the SMILES notation for 2-cyclohexylpropan-2-yl 3-(4-propan-2-ylphenoxy)adamantane-1-carboxylate?
The canonical SMILES for 2-cyclohexylpropan-2-yl 3-(4-propan-2-ylphenoxy)adamantane-1-carboxylate is CC(C)c1ccc(OC23CC4CC(C2)CC(C(=O)OC(C)(C)C2CCCCC2)(C4)C3)cc1.
What is the InChIKey of 2-cyclohexylpropan-2-yl 3-(4-propan-2-ylphenoxy)adamantane-1-carboxylate?
The InChIKey is CQXVGZTXTSFMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O3/c1-20(2)23-10-12-25(13-11-23)31-29-17-21-14-22(18-29)16-28(15-21,19-29)26(30)32-27(3,4)24-8-6-5-7-9-24/h10-13,20-22,24H,5-9,14-19H2,1-4H3.
What are the key properties of 2-cyclohexylpropan-2-yl 3-(4-propan-2-ylphenoxy)adamantane-1-carboxylate?
2-cyclohexylpropan-2-yl 3-(4-propan-2-ylphenoxy)adamantane-1-carboxylate has a molecular weight of 438.65 g/mol, XLogP of 7.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylpropan-2-yl 3-(4-propan-2-ylphenoxy)adamantane-1-carboxylate is sourced from PubChem (CID 90349117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).