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

C17H24OS — CID 46889227

IUPAC(E)-2-thiophen-3-yl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol
SMILESCC1=CCCC(C)(C)C1/C=C/C(C)(O)c1ccsc1
InChIInChI=1S/C17H24OS/c1-13-6-5-9-16(2,3)15(13)7-10-17(4,18)14-8-11-19-12-14/h6-8,10-12,15,18H,5,9H2,1-4H3/b10-7+
InChIKeyKDCJSWWEOMMHQM-JXMROGBWSA-N
MW276.44 g/mol
LogP4.89
Rot. Bonds3

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

(E)-2-thiophen-3-yl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol (PubChem CID 46889227) has the molecular formula C17H24OS and a molecular weight of 276.44 g/mol. Its IUPAC name is (E)-2-thiophen-3-yl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol.

Molecular Properties

Compound Name(E)-2-thiophen-3-yl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol
PubChem CID46889227
Molecular FormulaC17H24OS
Molecular Weight276.44 g/mol
Exact Mass276.15
IUPAC Name(E)-2-thiophen-3-yl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol
SMILESCC1=CCCC(C)(C)C1/C=C/C(C)(O)c1ccsc1
InChIInChI=1S/C17H24OS/c1-13-6-5-9-16(2,3)15(13)7-10-17(4,18)14-8-11-19-12-14/h6-8,10-12,15,18H,5,9H2,1-4H3/b10-7+
InChIKeyKDCJSWWEOMMHQM-JXMROGBWSA-N
XLogP4.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-2-thiophen-3-yl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol?
The IUPAC name of (E)-2-thiophen-3-yl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol (CID 46889227) is (E)-2-thiophen-3-yl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol.
What is the SMILES notation for (E)-2-thiophen-3-yl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol?
The canonical SMILES for (E)-2-thiophen-3-yl-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)c1ccsc1.
What is the InChIKey of (E)-2-thiophen-3-yl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol?
The InChIKey is KDCJSWWEOMMHQM-JXMROGBWSA-N. The full InChI is InChI=1S/C17H24OS/c1-13-6-5-9-16(2,3)15(13)7-10-17(4,18)14-8-11-19-12-14/h6-8,10-12,15,18H,5,9H2,1-4H3/b10-7+.
What are the key properties of (E)-2-thiophen-3-yl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol?
(E)-2-thiophen-3-yl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol has a molecular weight of 276.44 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-thiophen-3-yl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol is sourced from PubChem (CID 46889227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).