4-tert-butyl-1-(3-hydroxydodec-1-ynyl)cyclohexan-1-ol

C22H40O2 — CID 15695906

IUPAC4-tert-butyl-1-(3-hydroxydodec-1-ynyl)cyclohexan-1-ol
SMILESCCCCCCCCCC(O)C#CC1(O)CCC(C(C)(C)C)CC1
InChIInChI=1S/C22H40O2/c1-5-6-7-8-9-10-11-12-20(23)15-18-22(24)16-13-19(14-17-22)21(2,3)4/h19-20,23-24H,5-14,16-17H2,1-4H3
InChIKeyHYJWZRNYJYQWML-UHFFFAOYSA-N
MW336.56 g/mol
LogP5.46
Rot. Bonds8

About 4-tert-butyl-1-(3-hydroxydodec-1-ynyl)cyclohexan-1-ol

4-tert-butyl-1-(3-hydroxydodec-1-ynyl)cyclohexan-1-ol (PubChem CID 15695906) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is 4-tert-butyl-1-(3-hydroxydodec-1-ynyl)cyclohexan-1-ol.

Molecular Properties

Compound Name4-tert-butyl-1-(3-hydroxydodec-1-ynyl)cyclohexan-1-ol
PubChem CID15695906
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name4-tert-butyl-1-(3-hydroxydodec-1-ynyl)cyclohexan-1-ol
SMILESCCCCCCCCCC(O)C#CC1(O)CCC(C(C)(C)C)CC1
InChIInChI=1S/C22H40O2/c1-5-6-7-8-9-10-11-12-20(23)15-18-22(24)16-13-19(14-17-22)21(2,3)4/h19-20,23-24H,5-14,16-17H2,1-4H3
InChIKeyHYJWZRNYJYQWML-UHFFFAOYSA-N
XLogP5.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(3-hydroxydodec-1-ynyl)cyclohexan-1-ol?
The IUPAC name of 4-tert-butyl-1-(3-hydroxydodec-1-ynyl)cyclohexan-1-ol (CID 15695906) is 4-tert-butyl-1-(3-hydroxydodec-1-ynyl)cyclohexan-1-ol.
What is the SMILES notation for 4-tert-butyl-1-(3-hydroxydodec-1-ynyl)cyclohexan-1-ol?
The canonical SMILES for 4-tert-butyl-1-(3-hydroxydodec-1-ynyl)cyclohexan-1-ol is CCCCCCCCCC(O)C#CC1(O)CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-1-(3-hydroxydodec-1-ynyl)cyclohexan-1-ol?
The InChIKey is HYJWZRNYJYQWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O2/c1-5-6-7-8-9-10-11-12-20(23)15-18-22(24)16-13-19(14-17-22)21(2,3)4/h19-20,23-24H,5-14,16-17H2,1-4H3.
What are the key properties of 4-tert-butyl-1-(3-hydroxydodec-1-ynyl)cyclohexan-1-ol?
4-tert-butyl-1-(3-hydroxydodec-1-ynyl)cyclohexan-1-ol has a molecular weight of 336.56 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(3-hydroxydodec-1-ynyl)cyclohexan-1-ol is sourced from PubChem (CID 15695906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).