3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanoic acid

C18H26O3 — CID 2880282

IUPAC3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanoic acid
SMILESCCC1(C)CC(C(CC(=O)O)c2ccc(C)cc2)CCO1
InChIInChI=1S/C18H26O3/c1-4-18(3)12-15(9-10-21-18)16(11-17(19)20)14-7-5-13(2)6-8-14/h5-8,15-16H,4,9-12H2,1-3H3,(H,19,20)
InChIKeyCCIIGJMLEDCZPA-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.15
Rot. Bonds5

About 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanoic acid

3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanoic acid (PubChem CID 2880282) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanoic acid
PubChem CID2880282
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanoic acid
SMILESCCC1(C)CC(C(CC(=O)O)c2ccc(C)cc2)CCO1
InChIInChI=1S/C18H26O3/c1-4-18(3)12-15(9-10-21-18)16(11-17(19)20)14-7-5-13(2)6-8-14/h5-8,15-16H,4,9-12H2,1-3H3,(H,19,20)
InChIKeyCCIIGJMLEDCZPA-UHFFFAOYSA-N
XLogP4.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanoic acid (CID 2880282) is 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanoic acid is CCC1(C)CC(C(CC(=O)O)c2ccc(C)cc2)CCO1.
What is the InChIKey of 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanoic acid?
The InChIKey is CCIIGJMLEDCZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-4-18(3)12-15(9-10-21-18)16(11-17(19)20)14-7-5-13(2)6-8-14/h5-8,15-16H,4,9-12H2,1-3H3,(H,19,20).
What are the key properties of 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanoic acid?
3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanoic acid has a molecular weight of 290.40 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 2880282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).