ethane;3-hydroxy-5-(1-phenylmethoxyethyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one

C26H34O3 — CID 144636073

IUPACethane;3-hydroxy-5-(1-phenylmethoxyethyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
SMILESCC.Cc1cc(C)c(C2=C(O)CC(C(C)OCc3ccccc3)CC2=O)c(C)c1
InChIInChI=1S/C24H28O3.C2H6/c1-15-10-16(2)23(17(3)11-15)24-21(25)12-20(13-22(24)26)18(4)27-14-19-8-6-5-7-9-19;1-2/h5-11,18,20,25H,12-14H2,1-4H3;1-2H3
InChIKeyATPCXVRSOOBTRJ-UHFFFAOYSA-N
MW394.56 g/mol
LogP6.49
Rot. Bonds5

About ethane;3-hydroxy-5-(1-phenylmethoxyethyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one

ethane;3-hydroxy-5-(1-phenylmethoxyethyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one (PubChem CID 144636073) has the molecular formula C26H34O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is ethane;3-hydroxy-5-(1-phenylmethoxyethyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Nameethane;3-hydroxy-5-(1-phenylmethoxyethyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
PubChem CID144636073
Molecular FormulaC26H34O3
Molecular Weight394.56 g/mol
Exact Mass394.25
IUPAC Nameethane;3-hydroxy-5-(1-phenylmethoxyethyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
SMILESCC.Cc1cc(C)c(C2=C(O)CC(C(C)OCc3ccccc3)CC2=O)c(C)c1
InChIInChI=1S/C24H28O3.C2H6/c1-15-10-16(2)23(17(3)11-15)24-21(25)12-20(13-22(24)26)18(4)27-14-19-8-6-5-7-9-19;1-2/h5-11,18,20,25H,12-14H2,1-4H3;1-2H3
InChIKeyATPCXVRSOOBTRJ-UHFFFAOYSA-N
XLogP6.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;3-hydroxy-5-(1-phenylmethoxyethyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The IUPAC name of ethane;3-hydroxy-5-(1-phenylmethoxyethyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one (CID 144636073) is ethane;3-hydroxy-5-(1-phenylmethoxyethyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for ethane;3-hydroxy-5-(1-phenylmethoxyethyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The canonical SMILES for ethane;3-hydroxy-5-(1-phenylmethoxyethyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one is CC.Cc1cc(C)c(C2=C(O)CC(C(C)OCc3ccccc3)CC2=O)c(C)c1.
What is the InChIKey of ethane;3-hydroxy-5-(1-phenylmethoxyethyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The InChIKey is ATPCXVRSOOBTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O3.C2H6/c1-15-10-16(2)23(17(3)11-15)24-21(25)12-20(13-22(24)26)18(4)27-14-19-8-6-5-7-9-19;1-2/h5-11,18,20,25H,12-14H2,1-4H3;1-2H3.
What are the key properties of ethane;3-hydroxy-5-(1-phenylmethoxyethyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
ethane;3-hydroxy-5-(1-phenylmethoxyethyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one has a molecular weight of 394.56 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-hydroxy-5-(1-phenylmethoxyethyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 144636073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).