2-[(5,5-dimethyloxolan-2-yl)methyl]-3-(4-methylphenyl)propanoic acid

C17H24O3 — CID 116522786

IUPAC2-[(5,5-dimethyloxolan-2-yl)methyl]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(CC(CC2CCC(C)(C)O2)C(=O)O)cc1
InChIInChI=1S/C17H24O3/c1-12-4-6-13(7-5-12)10-14(16(18)19)11-15-8-9-17(2,3)20-15/h4-7,14-15H,8-11H2,1-3H3,(H,18,19)
InChIKeyYQRFAPHODSHYQU-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.59
Rot. Bonds5

About 2-[(5,5-dimethyloxolan-2-yl)methyl]-3-(4-methylphenyl)propanoic acid

2-[(5,5-dimethyloxolan-2-yl)methyl]-3-(4-methylphenyl)propanoic acid (PubChem CID 116522786) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[(5,5-dimethyloxolan-2-yl)methyl]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(5,5-dimethyloxolan-2-yl)methyl]-3-(4-methylphenyl)propanoic acid
PubChem CID116522786
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name2-[(5,5-dimethyloxolan-2-yl)methyl]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(CC(CC2CCC(C)(C)O2)C(=O)O)cc1
InChIInChI=1S/C17H24O3/c1-12-4-6-13(7-5-12)10-14(16(18)19)11-15-8-9-17(2,3)20-15/h4-7,14-15H,8-11H2,1-3H3,(H,18,19)
InChIKeyYQRFAPHODSHYQU-UHFFFAOYSA-N
XLogP3.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5,5-dimethyloxolan-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104889539
1-(4-bromophenyl)-3-(5,5-dimethyloxolan-2-yl)propan-2-amine
CID 116524948
2-[N-[(5,5-dimethyloxolan-2-yl)methyl]-4-methylanilino]acetic acid
CID 116522678
2-(iodomethyl)-3-(4-methylphenyl)propanoic acid
CID 11779777
3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 116520691
2-[(4-methoxyphenyl)methyl]-3-(5-methyloxolan-2-yl)propanoic acid
CID 103136041
2-benzyl-3-(oxolan-2-yl)propanoic acid
CID 44719068
3-cyclopropyl-2-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]propanoic acid
CID 120689540
5-hydroxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 79419105
3-(5,5-dimethyloxolan-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 104889540
(2R)-2-[(4-methylphenyl)methyl]-3-[3-[(2R)-oxolan-2-yl]propanoylamino]propanoic acid
CID 97324632
2-[(5,5-dimethyloxolan-2-yl)methylamino]-3-phenylpropan-1-ol
CID 116521447

Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethyloxolan-2-yl)methyl]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 2-[(5,5-dimethyloxolan-2-yl)methyl]-3-(4-methylphenyl)propanoic acid (CID 116522786) is 2-[(5,5-dimethyloxolan-2-yl)methyl]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[(5,5-dimethyloxolan-2-yl)methyl]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 2-[(5,5-dimethyloxolan-2-yl)methyl]-3-(4-methylphenyl)propanoic acid is Cc1ccc(CC(CC2CCC(C)(C)O2)C(=O)O)cc1.
What is the InChIKey of 2-[(5,5-dimethyloxolan-2-yl)methyl]-3-(4-methylphenyl)propanoic acid?
The InChIKey is YQRFAPHODSHYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-12-4-6-13(7-5-12)10-14(16(18)19)11-15-8-9-17(2,3)20-15/h4-7,14-15H,8-11H2,1-3H3,(H,18,19).
What are the key properties of 2-[(5,5-dimethyloxolan-2-yl)methyl]-3-(4-methylphenyl)propanoic acid?
2-[(5,5-dimethyloxolan-2-yl)methyl]-3-(4-methylphenyl)propanoic acid has a molecular weight of 276.38 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethyloxolan-2-yl)methyl]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 116522786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).