2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetic acid

C17H24O3 — CID 2880219

IUPAC2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetic acid
SMILESCCC1(C)CC(CC(=O)O)(c2ccc(C)cc2)CCO1
InChIInChI=1S/C17H24O3/c1-4-16(3)12-17(9-10-20-16,11-15(18)19)14-7-5-13(2)6-8-14/h5-8H,4,9-12H2,1-3H3,(H,18,19)
InChIKeyJIZLCLRKAOQRQP-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.69
Rot. Bonds4

About 2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetic acid

2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetic acid (PubChem CID 2880219) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetic acid
PubChem CID2880219
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetic acid
SMILESCCC1(C)CC(CC(=O)O)(c2ccc(C)cc2)CCO1
InChIInChI=1S/C17H24O3/c1-4-16(3)12-17(9-10-20-16,11-15(18)19)14-7-5-13(2)6-8-14/h5-8H,4,9-12H2,1-3H3,(H,18,19)
InChIKeyJIZLCLRKAOQRQP-UHFFFAOYSA-N
XLogP3.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetic acid?
The IUPAC name of 2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetic acid (CID 2880219) is 2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetic acid?
The canonical SMILES for 2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetic acid is CCC1(C)CC(CC(=O)O)(c2ccc(C)cc2)CCO1.
What is the InChIKey of 2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetic acid?
The InChIKey is JIZLCLRKAOQRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-4-16(3)12-17(9-10-20-16,11-15(18)19)14-7-5-13(2)6-8-14/h5-8H,4,9-12H2,1-3H3,(H,18,19).
What are the key properties of 2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetic acid?
2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetic acid has a molecular weight of 276.38 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetic acid is sourced from PubChem (CID 2880219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).