(E)-2-(4-ethoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol

C21H30O2 — CID 46202838

IUPAC(E)-2-(4-ethoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
SMILESCCOc1ccc(C(C)(O)/C=C/C2=C(C)CCCC2(C)C)cc1
InChIInChI=1S/C21H30O2/c1-6-23-18-11-9-17(10-12-18)21(5,22)15-13-19-16(2)8-7-14-20(19,3)4/h9-13,15,22H,6-8,14H2,1-5H3/b15-13+
InChIKeyYJSXYFOJPIAHRH-FYWRMAATSA-N
MW314.47 g/mol
LogP5.38
Rot. Bonds5

About (E)-2-(4-ethoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol

(E)-2-(4-ethoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol (PubChem CID 46202838) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (E)-2-(4-ethoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol.

Molecular Properties

Compound Name(E)-2-(4-ethoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
PubChem CID46202838
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(E)-2-(4-ethoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
SMILESCCOc1ccc(C(C)(O)/C=C/C2=C(C)CCCC2(C)C)cc1
InChIInChI=1S/C21H30O2/c1-6-23-18-11-9-17(10-12-18)21(5,22)15-13-19-16(2)8-7-14-20(19,3)4/h9-13,15,22H,6-8,14H2,1-5H3/b15-13+
InChIKeyYJSXYFOJPIAHRH-FYWRMAATSA-N
XLogP5.38
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 7700
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CID 24775
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CID 8306
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CID 40003
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CID 9799540
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CID 6911
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CID 61909
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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-ethoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
The IUPAC name of (E)-2-(4-ethoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol (CID 46202838) is (E)-2-(4-ethoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol.
What is the SMILES notation for (E)-2-(4-ethoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
The canonical SMILES for (E)-2-(4-ethoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol is CCOc1ccc(C(C)(O)/C=C/C2=C(C)CCCC2(C)C)cc1.
What is the InChIKey of (E)-2-(4-ethoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
The InChIKey is YJSXYFOJPIAHRH-FYWRMAATSA-N. The full InChI is InChI=1S/C21H30O2/c1-6-23-18-11-9-17(10-12-18)21(5,22)15-13-19-16(2)8-7-14-20(19,3)4/h9-13,15,22H,6-8,14H2,1-5H3/b15-13+.
What are the key properties of (E)-2-(4-ethoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
(E)-2-(4-ethoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol has a molecular weight of 314.47 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-ethoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol is sourced from PubChem (CID 46202838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).