1-ethynyl-3-[(E)-3-hydroxy-3-methylpent-1-en-4-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol

C17H22O2 — CID 10901310

IUPAC1-ethynyl-3-[(E)-3-hydroxy-3-methylpent-1-en-4-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol
SMILESC#CC(C)(O)/C=C/C1=C(C)C(O)(C#C)CCC1(C)C
InChIInChI=1S/C17H22O2/c1-7-16(6,18)10-9-14-13(3)17(19,8-2)12-11-15(14,4)5/h1-2,9-10,18-19H,11-12H2,3-6H3/b10-9+
InChIKeyJLYUIWGYGLACNH-MDZDMXLPSA-N
MW258.36 g/mol
LogP2.43
Rot. Bonds2

About 1-ethynyl-3-[(E)-3-hydroxy-3-methylpent-1-en-4-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol

1-ethynyl-3-[(E)-3-hydroxy-3-methylpent-1-en-4-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol (PubChem CID 10901310) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-ethynyl-3-[(E)-3-hydroxy-3-methylpent-1-en-4-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name1-ethynyl-3-[(E)-3-hydroxy-3-methylpent-1-en-4-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol
PubChem CID10901310
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name1-ethynyl-3-[(E)-3-hydroxy-3-methylpent-1-en-4-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol
SMILESC#CC(C)(O)/C=C/C1=C(C)C(O)(C#C)CCC1(C)C
InChIInChI=1S/C17H22O2/c1-7-16(6,18)10-9-14-13(3)17(19,8-2)12-11-15(14,4)5/h1-2,9-10,18-19H,11-12H2,3-6H3/b10-9+
InChIKeyJLYUIWGYGLACNH-MDZDMXLPSA-N
XLogP2.43
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3-[(E)-3-hydroxy-3-methylpent-1-en-4-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol?
The IUPAC name of 1-ethynyl-3-[(E)-3-hydroxy-3-methylpent-1-en-4-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol (CID 10901310) is 1-ethynyl-3-[(E)-3-hydroxy-3-methylpent-1-en-4-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol.
What is the SMILES notation for 1-ethynyl-3-[(E)-3-hydroxy-3-methylpent-1-en-4-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol?
The canonical SMILES for 1-ethynyl-3-[(E)-3-hydroxy-3-methylpent-1-en-4-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol is C#CC(C)(O)/C=C/C1=C(C)C(O)(C#C)CCC1(C)C.
What is the InChIKey of 1-ethynyl-3-[(E)-3-hydroxy-3-methylpent-1-en-4-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol?
The InChIKey is JLYUIWGYGLACNH-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H22O2/c1-7-16(6,18)10-9-14-13(3)17(19,8-2)12-11-15(14,4)5/h1-2,9-10,18-19H,11-12H2,3-6H3/b10-9+.
What are the key properties of 1-ethynyl-3-[(E)-3-hydroxy-3-methylpent-1-en-4-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol?
1-ethynyl-3-[(E)-3-hydroxy-3-methylpent-1-en-4-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol has a molecular weight of 258.36 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3-[(E)-3-hydroxy-3-methylpent-1-en-4-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 10901310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).