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

C13H22O — CID 5363817

IUPAC(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol
SMILESCC1=CCCC(C)(C)C1/C=C/C(C)O
InChIInChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,11-12,14H,5,9H2,1-4H3/b8-7+
InChIKeyPWDOJWCZWKWKSE-BQYQJAHWSA-N
MW194.32 g/mol
LogP3.31
Rot. Bonds2

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

(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol (PubChem CID 5363817) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol
PubChem CID5363817
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol
SMILESCC1=CCCC(C)(C)C1/C=C/C(C)O
InChIInChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,11-12,14H,5,9H2,1-4H3/b8-7+
InChIKeyPWDOJWCZWKWKSE-BQYQJAHWSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol?
The IUPAC name of (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol (CID 5363817) is (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol.
What is the SMILES notation for (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol?
The canonical SMILES for (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol is CC1=CCCC(C)(C)C1/C=C/C(C)O.
What is the InChIKey of (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol?
The InChIKey is PWDOJWCZWKWKSE-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,11-12,14H,5,9H2,1-4H3/b8-7+.
What are the key properties of (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol?
(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol has a molecular weight of 194.32 g/mol, XLogP of 3.31, 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-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol is sourced from PubChem (CID 5363817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).