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

C14H21F3O — CID 10244447

IUPAC(E)-1,1,1-trifluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
SMILESCC1=C(/C=C/C(C)(O)C(F)(F)F)C(C)(C)CCC1
InChIInChI=1S/C14H21F3O/c1-10-6-5-8-12(2,3)11(10)7-9-13(4,18)14(15,16)17/h7,9,18H,5-6,8H2,1-4H3/b9-7+
InChIKeyHIWSZCMBBWBCTG-VQHVLOKHSA-N
MW262.31 g/mol
LogP4.38
Rot. Bonds2

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

(E)-1,1,1-trifluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol (PubChem CID 10244447) has the molecular formula C14H21F3O and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
PubChem CID10244447
Molecular FormulaC14H21F3O
Molecular Weight262.31 g/mol
Exact Mass262.15
IUPAC Name(E)-1,1,1-trifluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
SMILESCC1=C(/C=C/C(C)(O)C(F)(F)F)C(C)(C)CCC1
InChIInChI=1S/C14H21F3O/c1-10-6-5-8-12(2,3)11(10)7-9-13(4,18)14(15,16)17/h7,9,18H,5-6,8H2,1-4H3/b9-7+
InChIKeyHIWSZCMBBWBCTG-VQHVLOKHSA-N
XLogP4.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
The IUPAC name of (E)-1,1,1-trifluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol (CID 10244447) is (E)-1,1,1-trifluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol.
What is the SMILES notation for (E)-1,1,1-trifluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
The canonical SMILES for (E)-1,1,1-trifluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol is CC1=C(/C=C/C(C)(O)C(F)(F)F)C(C)(C)CCC1.
What is the InChIKey of (E)-1,1,1-trifluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
The InChIKey is HIWSZCMBBWBCTG-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H21F3O/c1-10-6-5-8-12(2,3)11(10)7-9-13(4,18)14(15,16)17/h7,9,18H,5-6,8H2,1-4H3/b9-7+.
What are the key properties of (E)-1,1,1-trifluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
(E)-1,1,1-trifluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol has a molecular weight of 262.31 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol is sourced from PubChem (CID 10244447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).