3-hydroxy-2,2-dimethyl-3,5-diphenylpent-4-ynoic acid

C19H18O3 — CID 102106699

IUPAC3-hydroxy-2,2-dimethyl-3,5-diphenylpent-4-ynoic acid
SMILESCC(C)(C(=O)O)C(O)(C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C19H18O3/c1-18(2,17(20)21)19(22,16-11-7-4-8-12-16)14-13-15-9-5-3-6-10-15/h3-12,22H,1-2H3,(H,20,21)
InChIKeyLOVDCOVUUGQRDP-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.04
Rot. Bonds3

About 3-hydroxy-2,2-dimethyl-3,5-diphenylpent-4-ynoic acid

3-hydroxy-2,2-dimethyl-3,5-diphenylpent-4-ynoic acid (PubChem CID 102106699) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-3,5-diphenylpent-4-ynoic acid.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-3,5-diphenylpent-4-ynoic acid
PubChem CID102106699
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name3-hydroxy-2,2-dimethyl-3,5-diphenylpent-4-ynoic acid
SMILESCC(C)(C(=O)O)C(O)(C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C19H18O3/c1-18(2,17(20)21)19(22,16-11-7-4-8-12-16)14-13-15-9-5-3-6-10-15/h3-12,22H,1-2H3,(H,20,21)
InChIKeyLOVDCOVUUGQRDP-UHFFFAOYSA-N
XLogP3.04
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.04
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-hydroxy-2,2-dimethyl-3,5-diphenylpent-4-ynoic acid?
The IUPAC name of 3-hydroxy-2,2-dimethyl-3,5-diphenylpent-4-ynoic acid (CID 102106699) is 3-hydroxy-2,2-dimethyl-3,5-diphenylpent-4-ynoic acid.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-3,5-diphenylpent-4-ynoic acid?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-3,5-diphenylpent-4-ynoic acid is CC(C)(C(=O)O)C(O)(C#Cc1ccccc1)c1ccccc1.
What is the InChIKey of 3-hydroxy-2,2-dimethyl-3,5-diphenylpent-4-ynoic acid?
The InChIKey is LOVDCOVUUGQRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3/c1-18(2,17(20)21)19(22,16-11-7-4-8-12-16)14-13-15-9-5-3-6-10-15/h3-12,22H,1-2H3,(H,20,21).
What are the key properties of 3-hydroxy-2,2-dimethyl-3,5-diphenylpent-4-ynoic acid?
3-hydroxy-2,2-dimethyl-3,5-diphenylpent-4-ynoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyl-3,5-diphenylpent-4-ynoic acid is sourced from PubChem (CID 102106699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).