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

C14H18O — CID 104809723

IUPAC1-(2,6-dimethylphenyl)hex-4-yn-1-ol
SMILESCC#CCCC(O)c1c(C)cccc1C
InChIInChI=1S/C14H18O/c1-4-5-6-10-13(15)14-11(2)8-7-9-12(14)3/h7-9,13,15H,6,10H2,1-3H3
InChIKeyBEZDVOVVSASCRX-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.14
Rot. Bonds3

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

1-(2,6-dimethylphenyl)hex-4-yn-1-ol (PubChem CID 104809723) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)hex-4-yn-1-ol.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)hex-4-yn-1-ol
PubChem CID104809723
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name1-(2,6-dimethylphenyl)hex-4-yn-1-ol
SMILESCC#CCCC(O)c1c(C)cccc1C
InChIInChI=1S/C14H18O/c1-4-5-6-10-13(15)14-11(2)8-7-9-12(14)3/h7-9,13,15H,6,10H2,1-3H3
InChIKeyBEZDVOVVSASCRX-UHFFFAOYSA-N
XLogP3.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylthiophen-3-yl)hex-4-yn-1-ol
CID 104804116
1-(2,3-dichlorophenyl)hex-4-yn-1-ol
CID 104809418
1-(2-bromo-3-fluorophenyl)hex-4-yn-1-ol
CID 115833631
1-(4-bromo-3,5-dimethylphenyl)hex-4-yn-1-ol
CID 114329886
1-(4-bromo-2,6-difluorophenyl)hex-4-yn-1-ol
CID 115833622
1-(2,6-dimethyl-3-pyridinyl)hex-4-yn-1-ol
CID 105126569
1-(2,6-dimethylphenyl)-5,5-dimethylhex-3-yn-1-ol
CID 114190713
1-(2-methylphenyl)hex-4-yn-1-amine
CID 104804509
1-(3-ethyl-2-pyridinyl)hex-4-yn-1-ol
CID 104804228
1-[2-(trifluoromethoxy)phenyl]hex-4-yn-1-ol
CID 104809460
1-(2,4-dibromophenyl)hex-4-yn-1-ol
CID 107947793
1-(5-bromo-2-fluorophenyl)hex-4-yn-1-ol
CID 104809446

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)hex-4-yn-1-ol?
The IUPAC name of 1-(2,6-dimethylphenyl)hex-4-yn-1-ol (CID 104809723) is 1-(2,6-dimethylphenyl)hex-4-yn-1-ol.
What is the SMILES notation for 1-(2,6-dimethylphenyl)hex-4-yn-1-ol?
The canonical SMILES for 1-(2,6-dimethylphenyl)hex-4-yn-1-ol is CC#CCCC(O)c1c(C)cccc1C.
What is the InChIKey of 1-(2,6-dimethylphenyl)hex-4-yn-1-ol?
The InChIKey is BEZDVOVVSASCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O/c1-4-5-6-10-13(15)14-11(2)8-7-9-12(14)3/h7-9,13,15H,6,10H2,1-3H3.
What are the key properties of 1-(2,6-dimethylphenyl)hex-4-yn-1-ol?
1-(2,6-dimethylphenyl)hex-4-yn-1-ol has a molecular weight of 202.30 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)hex-4-yn-1-ol is sourced from PubChem (CID 104809723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).