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

C19H25FO — CID 10334320

IUPAC(E)-2-(4-fluorophenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
SMILESCC1=C(/C=C/C(C)(O)c2ccc(F)cc2)C(C)(C)CCC1
InChIInChI=1S/C19H25FO/c1-14-6-5-12-18(2,3)17(14)11-13-19(4,21)15-7-9-16(20)10-8-15/h7-11,13,21H,5-6,12H2,1-4H3/b13-11+
InChIKeyQXYRWGHJBKQFMA-ACCUITESSA-N
MW288.41 g/mol
LogP5.12
Rot. Bonds3

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

(E)-2-(4-fluorophenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol (PubChem CID 10334320) has the molecular formula C19H25FO and a molecular weight of 288.41 g/mol. Its IUPAC name is (E)-2-(4-fluorophenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol.

Molecular Properties

Compound Name(E)-2-(4-fluorophenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
PubChem CID10334320
Molecular FormulaC19H25FO
Molecular Weight288.41 g/mol
Exact Mass288.19
IUPAC Name(E)-2-(4-fluorophenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
SMILESCC1=C(/C=C/C(C)(O)c2ccc(F)cc2)C(C)(C)CCC1
InChIInChI=1S/C19H25FO/c1-14-6-5-12-18(2,3)17(14)11-13-19(4,21)15-7-9-16(20)10-8-15/h7-11,13,21H,5-6,12H2,1-4H3/b13-11+
InChIKeyQXYRWGHJBKQFMA-ACCUITESSA-N
XLogP5.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.41
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-fluorophenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
The IUPAC name of (E)-2-(4-fluorophenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol (CID 10334320) is (E)-2-(4-fluorophenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol.
What is the SMILES notation for (E)-2-(4-fluorophenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
The canonical SMILES for (E)-2-(4-fluorophenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol is CC1=C(/C=C/C(C)(O)c2ccc(F)cc2)C(C)(C)CCC1.
What is the InChIKey of (E)-2-(4-fluorophenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
The InChIKey is QXYRWGHJBKQFMA-ACCUITESSA-N. The full InChI is InChI=1S/C19H25FO/c1-14-6-5-12-18(2,3)17(14)11-13-19(4,21)15-7-9-16(20)10-8-15/h7-11,13,21H,5-6,12H2,1-4H3/b13-11+.
What are the key properties of (E)-2-(4-fluorophenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
(E)-2-(4-fluorophenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol has a molecular weight of 288.41 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-fluorophenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol is sourced from PubChem (CID 10334320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).