5-[[4-(3-oxobutyl)phenoxy]methyl]oxolane-2-carboxylic acid

C16H20O5 — CID 62301158

IUPAC5-[[4-(3-oxobutyl)phenoxy]methyl]oxolane-2-carboxylic acid
SMILESCC(=O)CCc1ccc(OCC2CCC(C(=O)O)O2)cc1
InChIInChI=1S/C16H20O5/c1-11(17)2-3-12-4-6-13(7-5-12)20-10-14-8-9-15(21-14)16(18)19/h4-7,14-15H,2-3,8-10H2,1H3,(H,18,19)
InChIKeyMKJFWYPFTSRDJK-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.22
Rot. Bonds7

About 5-[[4-(3-oxobutyl)phenoxy]methyl]oxolane-2-carboxylic acid

5-[[4-(3-oxobutyl)phenoxy]methyl]oxolane-2-carboxylic acid (PubChem CID 62301158) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 5-[[4-(3-oxobutyl)phenoxy]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(3-oxobutyl)phenoxy]methyl]oxolane-2-carboxylic acid
PubChem CID62301158
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name5-[[4-(3-oxobutyl)phenoxy]methyl]oxolane-2-carboxylic acid
SMILESCC(=O)CCc1ccc(OCC2CCC(C(=O)O)O2)cc1
InChIInChI=1S/C16H20O5/c1-11(17)2-3-12-4-6-13(7-5-12)20-10-14-8-9-15(21-14)16(18)19/h4-7,14-15H,2-3,8-10H2,1H3,(H,18,19)
InChIKeyMKJFWYPFTSRDJK-UHFFFAOYSA-N
XLogP2.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[4-(3-oxobutyl)phenoxy]methyl]oxolane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3,4-dimethylphenoxy)methyl]oxolane-2-carboxylic acid
CID 62299571
methyl 5-[[4-(2-oxopropyl)phenoxy]methyl]oxolane-2-carboxylate
CID 19874542
5-[(4-chloro-3-methylphenoxy)methyl]oxolane-2-carboxylic acid
CID 62298691
5-[(4-bromo-3-methylphenoxy)methyl]oxolane-2-carboxylic acid
CID 83132991
5-[[4-(2-hydroxyethyl)phenoxy]methyl]oxolane-2-carbohydrazide
CID 107710073
5-[[3-(dimethylamino)phenoxy]methyl]oxolane-2-carboxylic acid
CID 62300799
5-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]oxolane-2-carboxylic acid
CID 107742364
3-[4-(cyclopropylmethoxy)phenyl]propanoic acid
CID 25019180
5-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxolane-2-carboxylic acid
CID 62299610
1-[4-(3-oxobutyl)phenoxy]pentan-2-one
CID 62042090
4-[4-(oxiran-2-ylmethoxy)phenyl]butanoic acid
CID 175189091
4-[4-(oxan-4-yloxy)phenyl]butan-2-one
CID 63937035

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-oxobutyl)phenoxy]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[[4-(3-oxobutyl)phenoxy]methyl]oxolane-2-carboxylic acid (CID 62301158) is 5-[[4-(3-oxobutyl)phenoxy]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[[4-(3-oxobutyl)phenoxy]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[[4-(3-oxobutyl)phenoxy]methyl]oxolane-2-carboxylic acid is CC(=O)CCc1ccc(OCC2CCC(C(=O)O)O2)cc1.
What is the InChIKey of 5-[[4-(3-oxobutyl)phenoxy]methyl]oxolane-2-carboxylic acid?
The InChIKey is MKJFWYPFTSRDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-11(17)2-3-12-4-6-13(7-5-12)20-10-14-8-9-15(21-14)16(18)19/h4-7,14-15H,2-3,8-10H2,1H3,(H,18,19).
What are the key properties of 5-[[4-(3-oxobutyl)phenoxy]methyl]oxolane-2-carboxylic acid?
5-[[4-(3-oxobutyl)phenoxy]methyl]oxolane-2-carboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-oxobutyl)phenoxy]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 62301158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).