2-methyl-3-(2-phenylethyl)oxolane-3-carboxylic acid

C14H18O3 — CID 114533705

IUPAC2-methyl-3-(2-phenylethyl)oxolane-3-carboxylic acid
SMILESCC1OCCC1(CCc1ccccc1)C(=O)O
InChIInChI=1S/C14H18O3/c1-11-14(13(15)16,9-10-17-11)8-7-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,15,16)
InChIKeyWMFAQYVWBVODEQ-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.50
Rot. Bonds4

About 2-methyl-3-(2-phenylethyl)oxolane-3-carboxylic acid

2-methyl-3-(2-phenylethyl)oxolane-3-carboxylic acid (PubChem CID 114533705) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-methyl-3-(2-phenylethyl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(2-phenylethyl)oxolane-3-carboxylic acid
PubChem CID114533705
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name2-methyl-3-(2-phenylethyl)oxolane-3-carboxylic acid
SMILESCC1OCCC1(CCc1ccccc1)C(=O)O
InChIInChI=1S/C14H18O3/c1-11-14(13(15)16,9-10-17-11)8-7-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,15,16)
InChIKeyWMFAQYVWBVODEQ-UHFFFAOYSA-N
XLogP2.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-(2-pyridin-3-ylethyl)oxolane-3-carboxylic acid
CID 114533869
2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]oxolane-3-carboxylic acid
CID 103005136
3-(2-hydroxyethyl)-2-methyloxolane-3-carboxylic acid
CID 114533650
2-methyl-3-(3-methylbutyl)oxolane-3-carboxylic acid
CID 114533698
2-cyclopropyl-3-(2-pyridin-4-ylethyl)oxolane-3-carboxylic acid
CID 104509322
3-(3-ethoxypropyl)-2-methyloxolane-3-carboxylic acid
CID 114533764
2-methyl-3-[2-(trifluoromethoxy)ethyl]oxolane-3-carboxylic acid
CID 114533932
3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid
CID 114533664
2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-3-carboxylic acid
CID 114533919
3-[(4-fluoro-2-methylphenyl)methyl]-2-methyloxolane-3-carboxylic acid
CID 114533775
2-methyl-3-(oxolan-2-ylmethyl)oxolane-3-carboxylic acid
CID 114533651
2-cyclopropyl-3-(phenylmethoxymethyl)oxolane-3-carboxylic acid
CID 102940040

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-phenylethyl)oxolane-3-carboxylic acid?
The IUPAC name of 2-methyl-3-(2-phenylethyl)oxolane-3-carboxylic acid (CID 114533705) is 2-methyl-3-(2-phenylethyl)oxolane-3-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(2-phenylethyl)oxolane-3-carboxylic acid?
The canonical SMILES for 2-methyl-3-(2-phenylethyl)oxolane-3-carboxylic acid is CC1OCCC1(CCc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-3-(2-phenylethyl)oxolane-3-carboxylic acid?
The InChIKey is WMFAQYVWBVODEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-11-14(13(15)16,9-10-17-11)8-7-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,15,16).
What are the key properties of 2-methyl-3-(2-phenylethyl)oxolane-3-carboxylic acid?
2-methyl-3-(2-phenylethyl)oxolane-3-carboxylic acid has a molecular weight of 234.30 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-phenylethyl)oxolane-3-carboxylic acid is sourced from PubChem (CID 114533705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).