1-(4-phenylphenyl)oct-1-yn-3-ol

C20H22O — CID 146002722

IUPAC1-(4-phenylphenyl)oct-1-yn-3-ol
SMILESCCCCCC(O)C#Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H22O/c1-2-3-5-10-20(21)16-13-17-11-14-19(15-12-17)18-8-6-4-7-9-18/h4,6-9,11-12,14-15,20-21H,2-3,5,10H2,1H3
InChIKeyCJBGHVGJICGYIH-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.65
Rot. Bonds5

About 1-(4-phenylphenyl)oct-1-yn-3-ol

1-(4-phenylphenyl)oct-1-yn-3-ol (PubChem CID 146002722) has the molecular formula C20H22O and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-(4-phenylphenyl)oct-1-yn-3-ol.

Molecular Properties

Compound Name1-(4-phenylphenyl)oct-1-yn-3-ol
PubChem CID146002722
Molecular FormulaC20H22O
Molecular Weight278.40 g/mol
Exact Mass278.17
IUPAC Name1-(4-phenylphenyl)oct-1-yn-3-ol
SMILESCCCCCC(O)C#Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H22O/c1-2-3-5-10-20(21)16-13-17-11-14-19(15-12-17)18-8-6-4-7-9-18/h4,6-9,11-12,14-15,20-21H,2-3,5,10H2,1H3
InChIKeyCJBGHVGJICGYIH-UHFFFAOYSA-N
XLogP4.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.65
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'}

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Related Compounds

1-(4-butylphenyl)oct-1-yn-3-ol
CID 146002782
(3S,5R)-1-phenylundec-1-yne-3,5-diol
CID 101380795
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol
CID 146002747
1-(2-methylphenyl)oct-1-yn-3-ol
CID 146003640
1-phenylsulfanylnon-1-yn-3-ol
CID 10422146
10-hydroxy-12-phenyldodec-11-ynal
CID 15445350
4-[4-(3-fluorodec-1-ynyl)phenyl]benzoic acid
CID 142655092
methyl 6-hydroxy-8-phenyloct-7-ynoate
CID 170782800
1-phenyldec-1-yn-4-ol
CID 15174596
5-[2-(4-phenylphenyl)ethynyl]nonan-5-ol
CID 170548879
1-(3-methylsulfanylphenyl)hept-1-yn-3-ol
CID 146003688
3-methyl-1-(4-phenylphenyl)non-1-yn-3-ol
CID 146002729

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylphenyl)oct-1-yn-3-ol?
The IUPAC name of 1-(4-phenylphenyl)oct-1-yn-3-ol (CID 146002722) is 1-(4-phenylphenyl)oct-1-yn-3-ol.
What is the SMILES notation for 1-(4-phenylphenyl)oct-1-yn-3-ol?
The canonical SMILES for 1-(4-phenylphenyl)oct-1-yn-3-ol is CCCCCC(O)C#Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-(4-phenylphenyl)oct-1-yn-3-ol?
The InChIKey is CJBGHVGJICGYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O/c1-2-3-5-10-20(21)16-13-17-11-14-19(15-12-17)18-8-6-4-7-9-18/h4,6-9,11-12,14-15,20-21H,2-3,5,10H2,1H3.
What are the key properties of 1-(4-phenylphenyl)oct-1-yn-3-ol?
1-(4-phenylphenyl)oct-1-yn-3-ol has a molecular weight of 278.40 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylphenyl)oct-1-yn-3-ol is sourced from PubChem (CID 146002722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).