3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-ynoic acid

C20H20O3 — CID 130331840

IUPAC3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(Cc2ccc(CO)cc2)cc1
InChIInChI=1S/C20H20O3/c1-2-3-19(13-20(22)23)18-10-8-16(9-11-18)12-15-4-6-17(14-21)7-5-15/h4-11,19,21H,12-14H2,1H3,(H,22,23)
InChIKeyWODQHEMMZXQDDR-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.35
Rot. Bonds6

About 3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-ynoic acid

3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-ynoic acid (PubChem CID 130331840) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-ynoic acid
PubChem CID130331840
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(Cc2ccc(CO)cc2)cc1
InChIInChI=1S/C20H20O3/c1-2-3-19(13-20(22)23)18-10-8-16(9-11-18)12-15-4-6-17(14-21)7-5-15/h4-11,19,21H,12-14H2,1H3,(H,22,23)
InChIKeyWODQHEMMZXQDDR-UHFFFAOYSA-N
XLogP3.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-ynoic acid (CID 130331840) is 3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(Cc2ccc(CO)cc2)cc1.
What is the InChIKey of 3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-ynoic acid?
The InChIKey is WODQHEMMZXQDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3/c1-2-3-19(13-20(22)23)18-10-8-16(9-11-18)12-15-4-6-17(14-21)7-5-15/h4-11,19,21H,12-14H2,1H3,(H,22,23).
What are the key properties of 3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-ynoic acid?
3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-ynoic acid has a molecular weight of 308.38 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 130331840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).