1-(4-tert-butyl-2,6-dimethylphenyl)hex-5-yn-2-ol

C18H26O — CID 63657471

IUPAC1-(4-tert-butyl-2,6-dimethylphenyl)hex-5-yn-2-ol
SMILESC#CCCC(O)Cc1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C18H26O/c1-7-8-9-16(19)12-17-13(2)10-15(11-14(17)3)18(4,5)6/h1,10-11,16,19H,8-9,12H2,2-6H3
InChIKeyWZNPWOHNPOTJMN-UHFFFAOYSA-N
MW258.40 g/mol
LogP3.92
Rot. Bonds4

About 1-(4-tert-butyl-2,6-dimethylphenyl)hex-5-yn-2-ol

1-(4-tert-butyl-2,6-dimethylphenyl)hex-5-yn-2-ol (PubChem CID 63657471) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is 1-(4-tert-butyl-2,6-dimethylphenyl)hex-5-yn-2-ol.

Molecular Properties

Compound Name1-(4-tert-butyl-2,6-dimethylphenyl)hex-5-yn-2-ol
PubChem CID63657471
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name1-(4-tert-butyl-2,6-dimethylphenyl)hex-5-yn-2-ol
SMILESC#CCCC(O)Cc1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C18H26O/c1-7-8-9-16(19)12-17-13(2)10-15(11-14(17)3)18(4,5)6/h1,10-11,16,19H,8-9,12H2,2-6H3
InChIKeyWZNPWOHNPOTJMN-UHFFFAOYSA-N
XLogP3.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(4-tert-butyl-2,6-dimethylphenyl)hex-5-yn-2-ol?
The IUPAC name of 1-(4-tert-butyl-2,6-dimethylphenyl)hex-5-yn-2-ol (CID 63657471) is 1-(4-tert-butyl-2,6-dimethylphenyl)hex-5-yn-2-ol.
What is the SMILES notation for 1-(4-tert-butyl-2,6-dimethylphenyl)hex-5-yn-2-ol?
The canonical SMILES for 1-(4-tert-butyl-2,6-dimethylphenyl)hex-5-yn-2-ol is C#CCCC(O)Cc1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 1-(4-tert-butyl-2,6-dimethylphenyl)hex-5-yn-2-ol?
The InChIKey is WZNPWOHNPOTJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O/c1-7-8-9-16(19)12-17-13(2)10-15(11-14(17)3)18(4,5)6/h1,10-11,16,19H,8-9,12H2,2-6H3.
What are the key properties of 1-(4-tert-butyl-2,6-dimethylphenyl)hex-5-yn-2-ol?
1-(4-tert-butyl-2,6-dimethylphenyl)hex-5-yn-2-ol has a molecular weight of 258.40 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2,6-dimethylphenyl)hex-5-yn-2-ol is sourced from PubChem (CID 63657471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).