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

C13H22O — CID 5373729

IUPAC(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
SMILESCC1=C(/C=C/C(C)O)C(C)(C)CCC1
InChIInChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11,14H,5-6,9H2,1-4H3/b8-7+
InChIKeyCNOPDZWOYFOHGN-BQYQJAHWSA-N
MW194.32 g/mol
LogP3.45
Rot. Bonds2

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

(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol (PubChem CID 5373729) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
PubChem CID5373729
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
SMILESCC1=C(/C=C/C(C)O)C(C)(C)CCC1
InChIInChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11,14H,5-6,9H2,1-4H3/b8-7+
InChIKeyCNOPDZWOYFOHGN-BQYQJAHWSA-N
XLogP3.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
The IUPAC name of (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol (CID 5373729) is (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol.
What is the SMILES notation for (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
The canonical SMILES for (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol is CC1=C(/C=C/C(C)O)C(C)(C)CCC1.
What is the InChIKey of (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
The InChIKey is CNOPDZWOYFOHGN-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11,14H,5-6,9H2,1-4H3/b8-7+.
What are the key properties of (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol has a molecular weight of 194.32 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol is sourced from PubChem (CID 5373729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).