4-tert-butyl-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclohexan-1-ol

C16H26O2 — CID 23271785

IUPAC4-tert-butyl-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclohexan-1-ol
SMILESC/C(C#CC1(O)CCC(C(C)(C)C)CC1)=C\CO
InChIInChI=1S/C16H26O2/c1-13(8-12-17)5-9-16(18)10-6-14(7-11-16)15(2,3)4/h8,14,17-18H,6-7,10-12H2,1-4H3/b13-8+
InChIKeyNQEOUZVJWVBNJG-MDWZMJQESA-N
MW250.38 g/mol
LogP2.90
Rot. Bonds1

About 4-tert-butyl-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclohexan-1-ol

4-tert-butyl-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclohexan-1-ol (PubChem CID 23271785) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 4-tert-butyl-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-tert-butyl-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclohexan-1-ol
PubChem CID23271785
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name4-tert-butyl-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclohexan-1-ol
SMILESC/C(C#CC1(O)CCC(C(C)(C)C)CC1)=C\CO
InChIInChI=1S/C16H26O2/c1-13(8-12-17)5-9-16(18)10-6-14(7-11-16)15(2,3)4/h8,14,17-18H,6-7,10-12H2,1-4H3/b13-8+
InChIKeyNQEOUZVJWVBNJG-MDWZMJQESA-N
XLogP2.90
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 52.90
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 4-tert-butyl-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclohexan-1-ol?
The IUPAC name of 4-tert-butyl-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclohexan-1-ol (CID 23271785) is 4-tert-butyl-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclohexan-1-ol.
What is the SMILES notation for 4-tert-butyl-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclohexan-1-ol?
The canonical SMILES for 4-tert-butyl-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclohexan-1-ol is C/C(C#CC1(O)CCC(C(C)(C)C)CC1)=C\CO.
What is the InChIKey of 4-tert-butyl-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclohexan-1-ol?
The InChIKey is NQEOUZVJWVBNJG-MDWZMJQESA-N. The full InChI is InChI=1S/C16H26O2/c1-13(8-12-17)5-9-16(18)10-6-14(7-11-16)15(2,3)4/h8,14,17-18H,6-7,10-12H2,1-4H3/b13-8+.
What are the key properties of 4-tert-butyl-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclohexan-1-ol?
4-tert-butyl-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclohexan-1-ol has a molecular weight of 250.38 g/mol, XLogP of 2.90, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclohexan-1-ol is sourced from PubChem (CID 23271785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).