3-acetyloxy-5-(4-phenylphenyl)pentanoic acid

C19H20O4 — CID 45482999

IUPAC3-acetyloxy-5-(4-phenylphenyl)pentanoic acid
SMILESCC(=O)OC(CCc1ccc(-c2ccccc2)cc1)CC(=O)O
InChIInChI=1S/C19H20O4/c1-14(20)23-18(13-19(21)22)12-9-15-7-10-17(11-8-15)16-5-3-2-4-6-16/h2-8,10-11,18H,9,12-13H2,1H3,(H,21,22)
InChIKeyKOVACENWBVASDG-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.69
Rot. Bonds7

About 3-acetyloxy-5-(4-phenylphenyl)pentanoic acid

3-acetyloxy-5-(4-phenylphenyl)pentanoic acid (PubChem CID 45482999) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-acetyloxy-5-(4-phenylphenyl)pentanoic acid.

Molecular Properties

Compound Name3-acetyloxy-5-(4-phenylphenyl)pentanoic acid
PubChem CID45482999
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name3-acetyloxy-5-(4-phenylphenyl)pentanoic acid
SMILESCC(=O)OC(CCc1ccc(-c2ccccc2)cc1)CC(=O)O
InChIInChI=1S/C19H20O4/c1-14(20)23-18(13-19(21)22)12-9-15-7-10-17(11-8-15)16-5-3-2-4-6-16/h2-8,10-11,18H,9,12-13H2,1H3,(H,21,22)
InChIKeyKOVACENWBVASDG-UHFFFAOYSA-N
XLogP3.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-5-(4-phenylphenyl)pentanoic acid?
The IUPAC name of 3-acetyloxy-5-(4-phenylphenyl)pentanoic acid (CID 45482999) is 3-acetyloxy-5-(4-phenylphenyl)pentanoic acid.
What is the SMILES notation for 3-acetyloxy-5-(4-phenylphenyl)pentanoic acid?
The canonical SMILES for 3-acetyloxy-5-(4-phenylphenyl)pentanoic acid is CC(=O)OC(CCc1ccc(-c2ccccc2)cc1)CC(=O)O.
What is the InChIKey of 3-acetyloxy-5-(4-phenylphenyl)pentanoic acid?
The InChIKey is KOVACENWBVASDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-14(20)23-18(13-19(21)22)12-9-15-7-10-17(11-8-15)16-5-3-2-4-6-16/h2-8,10-11,18H,9,12-13H2,1H3,(H,21,22).
What are the key properties of 3-acetyloxy-5-(4-phenylphenyl)pentanoic acid?
3-acetyloxy-5-(4-phenylphenyl)pentanoic acid has a molecular weight of 312.37 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-5-(4-phenylphenyl)pentanoic acid is sourced from PubChem (CID 45482999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).