ethane;(2S)-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanoic acid

C21H26O4 — CID 90916692

IUPACethane;(2S)-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanoic acid
SMILESCC.C[C@@H](CC1(c2ccc(-c3ccccc3)cc2)OCCO1)C(=O)O
InChIInChI=1S/C19H20O4.C2H6/c1-14(18(20)21)13-19(22-11-12-23-19)17-9-7-16(8-10-17)15-5-3-2-4-6-15;1-2/h2-10,14H,11-13H2,1H3,(H,20,21);1-2H3/t14-;/m0./s1
InChIKeyZRVJNHPEQOYDMA-UQKRIMTDSA-N
MW342.44 g/mol
LogP4.69
Rot. Bonds5

About ethane;(2S)-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanoic acid

ethane;(2S)-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanoic acid (PubChem CID 90916692) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is ethane;(2S)-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanoic acid.

Molecular Properties

Compound Nameethane;(2S)-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanoic acid
PubChem CID90916692
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Nameethane;(2S)-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanoic acid
SMILESCC.C[C@@H](CC1(c2ccc(-c3ccccc3)cc2)OCCO1)C(=O)O
InChIInChI=1S/C19H20O4.C2H6/c1-14(18(20)21)13-19(22-11-12-23-19)17-9-7-16(8-10-17)15-5-3-2-4-6-15;1-2/h2-10,14H,11-13H2,1H3,(H,20,21);1-2H3/t14-;/m0./s1
InChIKeyZRVJNHPEQOYDMA-UQKRIMTDSA-N
XLogP4.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanoic acid?
The IUPAC name of ethane;(2S)-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanoic acid (CID 90916692) is ethane;(2S)-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanoic acid.
What is the SMILES notation for ethane;(2S)-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanoic acid?
The canonical SMILES for ethane;(2S)-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanoic acid is CC.C[C@@H](CC1(c2ccc(-c3ccccc3)cc2)OCCO1)C(=O)O.
What is the InChIKey of ethane;(2S)-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanoic acid?
The InChIKey is ZRVJNHPEQOYDMA-UQKRIMTDSA-N. The full InChI is InChI=1S/C19H20O4.C2H6/c1-14(18(20)21)13-19(22-11-12-23-19)17-9-7-16(8-10-17)15-5-3-2-4-6-15;1-2/h2-10,14H,11-13H2,1H3,(H,20,21);1-2H3/t14-;/m0./s1.
What are the key properties of ethane;(2S)-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanoic acid?
ethane;(2S)-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanoic acid has a molecular weight of 342.44 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S)-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanoic acid is sourced from PubChem (CID 90916692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).