(E)-4-[2-(3,3-dimethylbut-1-ynyl)phenyl]but-2-en-1-ol

C16H20O — CID 102036586

IUPAC(E)-4-[2-(3,3-dimethylbut-1-ynyl)phenyl]but-2-en-1-ol
SMILESCC(C)(C)C#Cc1ccccc1C/C=C/CO
InChIInChI=1S/C16H20O/c1-16(2,3)12-11-15-9-5-4-8-14(15)10-6-7-13-17/h4-9,17H,10,13H2,1-3H3/b7-6+
InChIKeyCBAAFVMBALEKKJ-VOTSOKGWSA-N
MW228.34 g/mol
LogP3.18
Rot. Bonds3

About (E)-4-[2-(3,3-dimethylbut-1-ynyl)phenyl]but-2-en-1-ol

(E)-4-[2-(3,3-dimethylbut-1-ynyl)phenyl]but-2-en-1-ol (PubChem CID 102036586) has the molecular formula C16H20O and a molecular weight of 228.34 g/mol. Its IUPAC name is (E)-4-[2-(3,3-dimethylbut-1-ynyl)phenyl]but-2-en-1-ol.

Molecular Properties

Compound Name(E)-4-[2-(3,3-dimethylbut-1-ynyl)phenyl]but-2-en-1-ol
PubChem CID102036586
Molecular FormulaC16H20O
Molecular Weight228.34 g/mol
Exact Mass228.15
IUPAC Name(E)-4-[2-(3,3-dimethylbut-1-ynyl)phenyl]but-2-en-1-ol
SMILESCC(C)(C)C#Cc1ccccc1C/C=C/CO
InChIInChI=1S/C16H20O/c1-16(2,3)12-11-15-9-5-4-8-14(15)10-6-7-13-17/h4-9,17H,10,13H2,1-3H3/b7-6+
InChIKeyCBAAFVMBALEKKJ-VOTSOKGWSA-N
XLogP3.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(3,3-dimethylbut-1-ynyl)phenyl]but-2-en-1-ol?
The IUPAC name of (E)-4-[2-(3,3-dimethylbut-1-ynyl)phenyl]but-2-en-1-ol (CID 102036586) is (E)-4-[2-(3,3-dimethylbut-1-ynyl)phenyl]but-2-en-1-ol.
What is the SMILES notation for (E)-4-[2-(3,3-dimethylbut-1-ynyl)phenyl]but-2-en-1-ol?
The canonical SMILES for (E)-4-[2-(3,3-dimethylbut-1-ynyl)phenyl]but-2-en-1-ol is CC(C)(C)C#Cc1ccccc1C/C=C/CO.
What is the InChIKey of (E)-4-[2-(3,3-dimethylbut-1-ynyl)phenyl]but-2-en-1-ol?
The InChIKey is CBAAFVMBALEKKJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H20O/c1-16(2,3)12-11-15-9-5-4-8-14(15)10-6-7-13-17/h4-9,17H,10,13H2,1-3H3/b7-6+.
What are the key properties of (E)-4-[2-(3,3-dimethylbut-1-ynyl)phenyl]but-2-en-1-ol?
(E)-4-[2-(3,3-dimethylbut-1-ynyl)phenyl]but-2-en-1-ol has a molecular weight of 228.34 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(3,3-dimethylbut-1-ynyl)phenyl]but-2-en-1-ol is sourced from PubChem (CID 102036586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).