4-(2-oct-1-ynylphenyl)but-1-yn-1-ol

C18H22O — CID 70446792

IUPAC4-(2-oct-1-ynylphenyl)but-1-yn-1-ol
SMILESCCCCCCC#Cc1ccccc1CCC#CO
InChIInChI=1S/C18H22O/c1-2-3-4-5-6-7-12-17-13-8-9-14-18(17)15-10-11-16-19/h8-9,13-14,19H,2-6,10,15H2,1H3
InChIKeyVZNVLLBCSHUMFB-UHFFFAOYSA-N
MW254.37 g/mol
LogP4.27
Rot. Bonds6

About 4-(2-oct-1-ynylphenyl)but-1-yn-1-ol

4-(2-oct-1-ynylphenyl)but-1-yn-1-ol (PubChem CID 70446792) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is 4-(2-oct-1-ynylphenyl)but-1-yn-1-ol.

Molecular Properties

Compound Name4-(2-oct-1-ynylphenyl)but-1-yn-1-ol
PubChem CID70446792
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Name4-(2-oct-1-ynylphenyl)but-1-yn-1-ol
SMILESCCCCCCC#Cc1ccccc1CCC#CO
InChIInChI=1S/C18H22O/c1-2-3-4-5-6-7-12-17-13-8-9-14-18(17)15-10-11-16-19/h8-9,13-14,19H,2-6,10,15H2,1H3
InChIKeyVZNVLLBCSHUMFB-UHFFFAOYSA-N
XLogP4.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(2-oct-1-ynylphenyl)but-1-yn-1-ol with MolForge

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

Launch Full Analysis

Related Compounds

3-(2-dodec-1-ynylphenyl)propanoic acid
CID 151187733
1,2-bis(oct-1-ynyl)benzene
CID 11087701
1-fluoro-2-tridec-1-ynylbenzene
CID 162401723
dodec-1-yn-1-ol
CID 23002297
2-[2-(2-hept-1-ynylphenyl)ethynyl]benzonitrile
CID 11077353
N-(2-oct-1-ynylphenyl)acetamide
CID 11658791
1-(2-oct-1-ynylphenyl)cyclopropan-1-ol
CID 15310774
N-[(2-hex-1-ynylphenyl)methyl]-2-methylpropan-2-amine
CID 11322492
tridec-1-ynylbenzene
CID 19991064
3-(2-non-1-ynylphenyl)prop-2-enoic acid
CID 76841458
3-(2-oct-1-ynylphenyl)prop-2-enoic acid
CID 69252054
1-hex-1-ynyl-2-(phenylselanylmethyl)benzene
CID 102047618

Frequently Asked Questions

What is the IUPAC name of 4-(2-oct-1-ynylphenyl)but-1-yn-1-ol?
The IUPAC name of 4-(2-oct-1-ynylphenyl)but-1-yn-1-ol (CID 70446792) is 4-(2-oct-1-ynylphenyl)but-1-yn-1-ol.
What is the SMILES notation for 4-(2-oct-1-ynylphenyl)but-1-yn-1-ol?
The canonical SMILES for 4-(2-oct-1-ynylphenyl)but-1-yn-1-ol is CCCCCCC#Cc1ccccc1CCC#CO.
What is the InChIKey of 4-(2-oct-1-ynylphenyl)but-1-yn-1-ol?
The InChIKey is VZNVLLBCSHUMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O/c1-2-3-4-5-6-7-12-17-13-8-9-14-18(17)15-10-11-16-19/h8-9,13-14,19H,2-6,10,15H2,1H3.
What are the key properties of 4-(2-oct-1-ynylphenyl)but-1-yn-1-ol?
4-(2-oct-1-ynylphenyl)but-1-yn-1-ol has a molecular weight of 254.37 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oct-1-ynylphenyl)but-1-yn-1-ol is sourced from PubChem (CID 70446792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).