(2-ethyl-2-adamantyl) 4-cyano-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate

C31H45NO3 — CID 20591766

IUPAC(2-ethyl-2-adamantyl) 4-cyano-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate
SMILESCCC(C)(C#N)CC(C)(CC(C)(C)c1ccc(O)cc1)C(=O)OC1(CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C31H45NO3/c1-7-29(5,20-32)19-30(6,18-28(3,4)23-9-11-26(33)12-10-23)27(34)35-31(8-2)24-14-21-13-22(16-24)17-25(31)15-21/h9-12,21-22,24-25,33H,7-8,13-19H2,1-6H3
InChIKeyNKMOSYBENJFDFV-UHFFFAOYSA-N
MW479.71 g/mol
LogP7.54
Rot. Bonds9

About (2-ethyl-2-adamantyl) 4-cyano-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate

(2-ethyl-2-adamantyl) 4-cyano-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate (PubChem CID 20591766) has the molecular formula C31H45NO3 and a molecular weight of 479.71 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 4-cyano-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 4-cyano-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate
PubChem CID20591766
Molecular FormulaC31H45NO3
Molecular Weight479.71 g/mol
Exact Mass479.34
IUPAC Name(2-ethyl-2-adamantyl) 4-cyano-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate
SMILESCCC(C)(C#N)CC(C)(CC(C)(C)c1ccc(O)cc1)C(=O)OC1(CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C31H45NO3/c1-7-29(5,20-32)19-30(6,18-28(3,4)23-9-11-26(33)12-10-23)27(34)35-31(8-2)24-14-21-13-22(16-24)17-25(31)15-21/h9-12,21-22,24-25,33H,7-8,13-19H2,1-6H3
InChIKeyNKMOSYBENJFDFV-UHFFFAOYSA-N
XLogP7.54
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.71
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 4-cyano-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate?
The IUPAC name of (2-ethyl-2-adamantyl) 4-cyano-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate (CID 20591766) is (2-ethyl-2-adamantyl) 4-cyano-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 4-cyano-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate?
The canonical SMILES for (2-ethyl-2-adamantyl) 4-cyano-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate is CCC(C)(C#N)CC(C)(CC(C)(C)c1ccc(O)cc1)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-ethyl-2-adamantyl) 4-cyano-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate?
The InChIKey is NKMOSYBENJFDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45NO3/c1-7-29(5,20-32)19-30(6,18-28(3,4)23-9-11-26(33)12-10-23)27(34)35-31(8-2)24-14-21-13-22(16-24)17-25(31)15-21/h9-12,21-22,24-25,33H,7-8,13-19H2,1-6H3.
What are the key properties of (2-ethyl-2-adamantyl) 4-cyano-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate?
(2-ethyl-2-adamantyl) 4-cyano-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate has a molecular weight of 479.71 g/mol, XLogP of 7.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) 4-cyano-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate is sourced from PubChem (CID 20591766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).