6-(4-phenylphenyl)hex-5-ynoic acid

C18H16O2 — CID 15588906

IUPAC6-(4-phenylphenyl)hex-5-ynoic acid
SMILESO=C(O)CCCC#Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H16O2/c19-18(20)10-6-1-3-7-15-11-13-17(14-12-15)16-8-4-2-5-9-16/h2,4-5,8-9,11-14H,1,6,10H2,(H,19,20)
InChIKeyAYPNWWQZKSAOFC-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.96
Rot. Bonds4

About 6-(4-phenylphenyl)hex-5-ynoic acid

6-(4-phenylphenyl)hex-5-ynoic acid (PubChem CID 15588906) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is 6-(4-phenylphenyl)hex-5-ynoic acid.

Molecular Properties

Compound Name6-(4-phenylphenyl)hex-5-ynoic acid
PubChem CID15588906
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Name6-(4-phenylphenyl)hex-5-ynoic acid
SMILESO=C(O)CCCC#Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H16O2/c19-18(20)10-6-1-3-7-15-11-13-17(14-12-15)16-8-4-2-5-9-16/h2,4-5,8-9,11-14H,1,6,10H2,(H,19,20)
InChIKeyAYPNWWQZKSAOFC-UHFFFAOYSA-N
XLogP3.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.96
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

sodium;hydride;7-phenylhept-6-ynoic acid
CID 174614549
7-phenylhept-6-yn-2-one
CID 11084575
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CID 70178074
6-(4,5-diphenylpyrimidin-2-yl)hex-5-ynoic acid
CID 23652772
3-[5-(4-phenylphenyl)pent-4-ynyl]cyclopent-2-en-1-ol
CID 102171856
1,1'-biphenyl;decanedioic acid;hydrazine
CID 159076350
6-phenyl-1-[2-(2-phenylethynyl)phenyl]hex-5-yn-1-one
CID 11163873
4-[4-(4-chlorobut-1-ynyl)phenyl]butanoic acid
CID 170468538
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
5-(4-nitrophenyl)pent-4-ynoic acid
CID 91875114
9-(4-bromo-3-fluorophenyl)non-8-ynoic acid
CID 156692952
N-[5-(4-methylphenyl)pent-4-ynyl]benzamide
CID 102443613

Frequently Asked Questions

What is the IUPAC name of 6-(4-phenylphenyl)hex-5-ynoic acid?
The IUPAC name of 6-(4-phenylphenyl)hex-5-ynoic acid (CID 15588906) is 6-(4-phenylphenyl)hex-5-ynoic acid.
What is the SMILES notation for 6-(4-phenylphenyl)hex-5-ynoic acid?
The canonical SMILES for 6-(4-phenylphenyl)hex-5-ynoic acid is O=C(O)CCCC#Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 6-(4-phenylphenyl)hex-5-ynoic acid?
The InChIKey is AYPNWWQZKSAOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2/c19-18(20)10-6-1-3-7-15-11-13-17(14-12-15)16-8-4-2-5-9-16/h2,4-5,8-9,11-14H,1,6,10H2,(H,19,20).
What are the key properties of 6-(4-phenylphenyl)hex-5-ynoic acid?
6-(4-phenylphenyl)hex-5-ynoic acid has a molecular weight of 264.32 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-phenylphenyl)hex-5-ynoic acid is sourced from PubChem (CID 15588906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).