3,4,4-trimethyl-1-phenylpent-1-yn-3-ol

C14H18O — CID 5022606

IUPAC3,4,4-trimethyl-1-phenylpent-1-yn-3-ol
SMILESCC(C)(C)C(C)(O)C#Cc1ccccc1
InChIInChI=1S/C14H18O/c1-13(2,3)14(4,15)11-10-12-8-6-5-7-9-12/h5-9,15H,1-4H3
InChIKeyFNOTWYZKEJTYEO-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.84
Rot. Bonds

About 3,4,4-trimethyl-1-phenylpent-1-yn-3-ol

3,4,4-trimethyl-1-phenylpent-1-yn-3-ol (PubChem CID 5022606) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is 3,4,4-trimethyl-1-phenylpent-1-yn-3-ol.

Molecular Properties

Compound Name3,4,4-trimethyl-1-phenylpent-1-yn-3-ol
PubChem CID5022606
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name3,4,4-trimethyl-1-phenylpent-1-yn-3-ol
SMILESCC(C)(C)C(C)(O)C#Cc1ccccc1
InChIInChI=1S/C14H18O/c1-13(2,3)14(4,15)11-10-12-8-6-5-7-9-12/h5-9,15H,1-4H3
InChIKeyFNOTWYZKEJTYEO-UHFFFAOYSA-N
XLogP2.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.84
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-(Phenylethynyl)-1-cyclohexanol
CID 593776
4-Phenyl-2-methyl-3-butyn-2-ol
CID 288327
1-Phenyl-4-methyl-1-pentyn-3-ol
CID 138800
4-Phenylbut-3-yn-1-ol
CID 575462
4-Phenyl-3-butyn-2-ol
CID 582962
Cyclopropanol, 1-(phenylethynyl)-
CID 11126537
1-Phenyl-1-pentyn-3-ol
CID 11789508
(1E)-3-methyl-1-phenylhexa-1,5-dien-3-ol
CID 10921289
1-Pentyn-3-ol, 3-methyl-1-phenyl-
CID 102729
1-Penten-3-ol, 3-methyl-1-phenyl-
CID 112474
tert-Butyl(phenylacetylenyl)ketone
CID 141703
1-(Phenylethynyl)-1-cyclopentanol
CID 141177

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethyl-1-phenylpent-1-yn-3-ol?
The IUPAC name of 3,4,4-trimethyl-1-phenylpent-1-yn-3-ol (CID 5022606) is 3,4,4-trimethyl-1-phenylpent-1-yn-3-ol.
What is the SMILES notation for 3,4,4-trimethyl-1-phenylpent-1-yn-3-ol?
The canonical SMILES for 3,4,4-trimethyl-1-phenylpent-1-yn-3-ol is CC(C)(C)C(C)(O)C#Cc1ccccc1.
What is the InChIKey of 3,4,4-trimethyl-1-phenylpent-1-yn-3-ol?
The InChIKey is FNOTWYZKEJTYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O/c1-13(2,3)14(4,15)11-10-12-8-6-5-7-9-12/h5-9,15H,1-4H3.
What are the key properties of 3,4,4-trimethyl-1-phenylpent-1-yn-3-ol?
3,4,4-trimethyl-1-phenylpent-1-yn-3-ol has a molecular weight of 202.30 g/mol, XLogP of 2.84, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethyl-1-phenylpent-1-yn-3-ol is sourced from PubChem (CID 5022606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).