2,6,6-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]but-1-ynyl]cyclohex-2-en-1-ol

C17H28O2 — CID 71401687

IUPAC2,6,6-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]but-1-ynyl]cyclohex-2-en-1-ol
SMILESCC1=CCCC(C)(C)C1(O)C#CC(C)OC(C)(C)C
InChIInChI=1S/C17H28O2/c1-13-9-8-11-16(6,7)17(13,18)12-10-14(2)19-15(3,4)5/h9,14,18H,8,11H2,1-7H3
InChIKeyHMRVMBOVPIMEEL-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.69
Rot. Bonds1

About 2,6,6-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]but-1-ynyl]cyclohex-2-en-1-ol

2,6,6-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]but-1-ynyl]cyclohex-2-en-1-ol (PubChem CID 71401687) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 2,6,6-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]but-1-ynyl]cyclohex-2-en-1-ol.

Molecular Properties

Compound Name2,6,6-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]but-1-ynyl]cyclohex-2-en-1-ol
PubChem CID71401687
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name2,6,6-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]but-1-ynyl]cyclohex-2-en-1-ol
SMILESCC1=CCCC(C)(C)C1(O)C#CC(C)OC(C)(C)C
InChIInChI=1S/C17H28O2/c1-13-9-8-11-16(6,7)17(13,18)12-10-14(2)19-15(3,4)5/h9,14,18H,8,11H2,1-7H3
InChIKeyHMRVMBOVPIMEEL-UHFFFAOYSA-N
XLogP3.69
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]but-1-ynyl]cyclohex-2-en-1-ol?
The IUPAC name of 2,6,6-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]but-1-ynyl]cyclohex-2-en-1-ol (CID 71401687) is 2,6,6-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]but-1-ynyl]cyclohex-2-en-1-ol.
What is the SMILES notation for 2,6,6-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]but-1-ynyl]cyclohex-2-en-1-ol?
The canonical SMILES for 2,6,6-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]but-1-ynyl]cyclohex-2-en-1-ol is CC1=CCCC(C)(C)C1(O)C#CC(C)OC(C)(C)C.
What is the InChIKey of 2,6,6-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]but-1-ynyl]cyclohex-2-en-1-ol?
The InChIKey is HMRVMBOVPIMEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-13-9-8-11-16(6,7)17(13,18)12-10-14(2)19-15(3,4)5/h9,14,18H,8,11H2,1-7H3.
What are the key properties of 2,6,6-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]but-1-ynyl]cyclohex-2-en-1-ol?
2,6,6-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]but-1-ynyl]cyclohex-2-en-1-ol has a molecular weight of 264.41 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]but-1-ynyl]cyclohex-2-en-1-ol is sourced from PubChem (CID 71401687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).