2-methyl-4-pent-3-ynylphenol

C12H14O — CID 83923007

IUPAC2-methyl-4-pent-3-ynylphenol
SMILESCC#CCCc1ccc(O)c(C)c1
InChIInChI=1S/C12H14O/c1-3-4-5-6-11-7-8-12(13)10(2)9-11/h7-9,13H,5-6H2,1-2H3
InChIKeyZZPKSJAMSYDTRD-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.66
Rot. Bonds2

About 2-methyl-4-pent-3-ynylphenol

2-methyl-4-pent-3-ynylphenol (PubChem CID 83923007) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-methyl-4-pent-3-ynylphenol.

Molecular Properties

Compound Name2-methyl-4-pent-3-ynylphenol
PubChem CID83923007
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name2-methyl-4-pent-3-ynylphenol
SMILESCC#CCCc1ccc(O)c(C)c1
InChIInChI=1S/C12H14O/c1-3-4-5-6-11-7-8-12(13)10(2)9-11/h7-9,13H,5-6H2,1-2H3
InChIKeyZZPKSJAMSYDTRD-UHFFFAOYSA-N
XLogP2.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-methyl-4-pent-3-ynylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-pent-3-ynylphenol?
The IUPAC name of 2-methyl-4-pent-3-ynylphenol (CID 83923007) is 2-methyl-4-pent-3-ynylphenol.
What is the SMILES notation for 2-methyl-4-pent-3-ynylphenol?
The canonical SMILES for 2-methyl-4-pent-3-ynylphenol is CC#CCCc1ccc(O)c(C)c1.
What is the InChIKey of 2-methyl-4-pent-3-ynylphenol?
The InChIKey is ZZPKSJAMSYDTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-3-4-5-6-11-7-8-12(13)10(2)9-11/h7-9,13H,5-6H2,1-2H3.
What are the key properties of 2-methyl-4-pent-3-ynylphenol?
2-methyl-4-pent-3-ynylphenol has a molecular weight of 174.24 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-pent-3-ynylphenol is sourced from PubChem (CID 83923007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).