2-[2-methyl-2-[(4-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetic acid

C14H18O4 — CID 117169668

IUPAC2-[2-methyl-2-[(4-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetic acid
SMILESCc1ccc(CC2(C)OCC(CC(=O)O)O2)cc1
InChIInChI=1S/C14H18O4/c1-10-3-5-11(6-4-10)8-14(2)17-9-12(18-14)7-13(15)16/h3-6,12H,7-9H2,1-2H3,(H,15,16)
InChIKeyVGBNQBNXWAMQDH-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.14
Rot. Bonds4

About 2-[2-methyl-2-[(4-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetic acid

2-[2-methyl-2-[(4-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetic acid (PubChem CID 117169668) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-[2-methyl-2-[(4-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-2-[(4-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetic acid
PubChem CID117169668
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2-[2-methyl-2-[(4-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetic acid
SMILESCc1ccc(CC2(C)OCC(CC(=O)O)O2)cc1
InChIInChI=1S/C14H18O4/c1-10-3-5-11(6-4-10)8-14(2)17-9-12(18-14)7-13(15)16/h3-6,12H,7-9H2,1-2H3,(H,15,16)
InChIKeyVGBNQBNXWAMQDH-UHFFFAOYSA-N
XLogP2.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-2-[(4-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[2-methyl-2-[(4-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetic acid (CID 117169668) is 2-[2-methyl-2-[(4-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-2-[(4-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-2-[(4-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetic acid is Cc1ccc(CC2(C)OCC(CC(=O)O)O2)cc1.
What is the InChIKey of 2-[2-methyl-2-[(4-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is VGBNQBNXWAMQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-10-3-5-11(6-4-10)8-14(2)17-9-12(18-14)7-13(15)16/h3-6,12H,7-9H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-methyl-2-[(4-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetic acid?
2-[2-methyl-2-[(4-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 250.29 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-2-[(4-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 117169668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).