[5-hexyl-2-(2-phenylethynyl)phenyl]methanol

C21H24O — CID 101034696

IUPAC[5-hexyl-2-(2-phenylethynyl)phenyl]methanol
SMILESCCCCCCc1ccc(C#Cc2ccccc2)c(CO)c1
InChIInChI=1S/C21H24O/c1-2-3-4-6-11-19-13-15-20(21(16-19)17-22)14-12-18-9-7-5-8-10-18/h5,7-10,13,15-16,22H,2-4,6,11,17H2,1H3
InChIKeyFMRMVNHCYUKBET-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.70
Rot. Bonds6

About [5-hexyl-2-(2-phenylethynyl)phenyl]methanol

[5-hexyl-2-(2-phenylethynyl)phenyl]methanol (PubChem CID 101034696) has the molecular formula C21H24O and a molecular weight of 292.42 g/mol. Its IUPAC name is [5-hexyl-2-(2-phenylethynyl)phenyl]methanol.

Molecular Properties

Compound Name[5-hexyl-2-(2-phenylethynyl)phenyl]methanol
PubChem CID101034696
Molecular FormulaC21H24O
Molecular Weight292.42 g/mol
Exact Mass292.18
IUPAC Name[5-hexyl-2-(2-phenylethynyl)phenyl]methanol
SMILESCCCCCCc1ccc(C#Cc2ccccc2)c(CO)c1
InChIInChI=1S/C21H24O/c1-2-3-4-6-11-19-13-15-20(21(16-19)17-22)14-12-18-9-7-5-8-10-18/h5,7-10,13,15-16,22H,2-4,6,11,17H2,1H3
InChIKeyFMRMVNHCYUKBET-UHFFFAOYSA-N
XLogP4.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.70
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

5-pentyl-2-(2-phenylethynyl)benzoic acid
CID 170556302
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene
CID 101400552
1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene
CID 101365692
1,4-bis[2-(4-butyl-2-ethylphenyl)ethynyl]naphthalene
CID 123820395
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-butyl-3-(2-phenylethynyl)benzene
CID 139636204
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
6,7,14,15,22,23-hexakis[2-(4-dodecylphenyl)ethynyl]tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne
CID 101477743
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043
1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 100957951
4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 101015043

Frequently Asked Questions

What is the IUPAC name of [5-hexyl-2-(2-phenylethynyl)phenyl]methanol?
The IUPAC name of [5-hexyl-2-(2-phenylethynyl)phenyl]methanol (CID 101034696) is [5-hexyl-2-(2-phenylethynyl)phenyl]methanol.
What is the SMILES notation for [5-hexyl-2-(2-phenylethynyl)phenyl]methanol?
The canonical SMILES for [5-hexyl-2-(2-phenylethynyl)phenyl]methanol is CCCCCCc1ccc(C#Cc2ccccc2)c(CO)c1.
What is the InChIKey of [5-hexyl-2-(2-phenylethynyl)phenyl]methanol?
The InChIKey is FMRMVNHCYUKBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O/c1-2-3-4-6-11-19-13-15-20(21(16-19)17-22)14-12-18-9-7-5-8-10-18/h5,7-10,13,15-16,22H,2-4,6,11,17H2,1H3.
What are the key properties of [5-hexyl-2-(2-phenylethynyl)phenyl]methanol?
[5-hexyl-2-(2-phenylethynyl)phenyl]methanol has a molecular weight of 292.42 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hexyl-2-(2-phenylethynyl)phenyl]methanol is sourced from PubChem (CID 101034696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).