4-hept-4-yn-2-ylphenol

C13H16O — CID 83930417

IUPAC4-hept-4-yn-2-ylphenol
SMILESCCC#CCC(C)c1ccc(O)cc1
InChIInChI=1S/C13H16O/c1-3-4-5-6-11(2)12-7-9-13(14)10-8-12/h7-11,14H,3,6H2,1-2H3
InChIKeyLNOKXJCLQZOAGO-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.30
Rot. Bonds2

About 4-hept-4-yn-2-ylphenol

4-hept-4-yn-2-ylphenol (PubChem CID 83930417) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 4-hept-4-yn-2-ylphenol.

Molecular Properties

Compound Name4-hept-4-yn-2-ylphenol
PubChem CID83930417
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name4-hept-4-yn-2-ylphenol
SMILESCCC#CCC(C)c1ccc(O)cc1
InChIInChI=1S/C13H16O/c1-3-4-5-6-11(2)12-7-9-13(14)10-8-12/h7-11,14H,3,6H2,1-2H3
InChIKeyLNOKXJCLQZOAGO-UHFFFAOYSA-N
XLogP3.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.30
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-tert-butyl-4-hept-4-yn-2-ylbenzene
CID 83928757
4-hexan-2-ylphenol
CID 12579179
4-[1-(diethylamino)propan-2-yl]phenol
CID 115025478
4-(1-ethoxypropan-2-yl)phenol
CID 91168138
4-(4-amino-4-methylpentan-2-yl)phenol
CID 83907598
4-[(4-butan-2-ylphenyl)methyl]phenol
CID 170030483
4-[1-(ethoxyamino)ethyl]phenol
CID 82709636
1-ethoxy-4-hept-4-yn-2-yl-2-propan-2-ylbenzene
CID 83935264
4-[2,2,3,4,5,5-hexadeuterio-4-(4-hydroxyphenyl)hexan-3-yl]phenol
CID 162642036
(4R)-4-(4-hydroxyphenyl)pentan-2-one
CID 157310522
4-(4,6-dimethylheptan-2-yl)phenol
CID 6427088
4-[1-(4-hydroxyphenyl)ethyl]phenol
CID 608116

Frequently Asked Questions

What is the IUPAC name of 4-hept-4-yn-2-ylphenol?
The IUPAC name of 4-hept-4-yn-2-ylphenol (CID 83930417) is 4-hept-4-yn-2-ylphenol.
What is the SMILES notation for 4-hept-4-yn-2-ylphenol?
The canonical SMILES for 4-hept-4-yn-2-ylphenol is CCC#CCC(C)c1ccc(O)cc1.
What is the InChIKey of 4-hept-4-yn-2-ylphenol?
The InChIKey is LNOKXJCLQZOAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-3-4-5-6-11(2)12-7-9-13(14)10-8-12/h7-11,14H,3,6H2,1-2H3.
What are the key properties of 4-hept-4-yn-2-ylphenol?
4-hept-4-yn-2-ylphenol has a molecular weight of 188.27 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hept-4-yn-2-ylphenol is sourced from PubChem (CID 83930417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).