2-[(4-methoxyphenyl)methyl]-3-(5-methyloxolan-2-yl)propanoic acid

C16H22O4 — CID 103136041

IUPAC2-[(4-methoxyphenyl)methyl]-3-(5-methyloxolan-2-yl)propanoic acid
SMILESCOc1ccc(CC(CC2CCC(C)O2)C(=O)O)cc1
InChIInChI=1S/C16H22O4/c1-11-3-6-15(20-11)10-13(16(17)18)9-12-4-7-14(19-2)8-5-12/h4-5,7-8,11,13,15H,3,6,9-10H2,1-2H3,(H,17,18)
InChIKeyGKLRKALCXUBSBK-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.90
Rot. Bonds6

About 2-[(4-methoxyphenyl)methyl]-3-(5-methyloxolan-2-yl)propanoic acid

2-[(4-methoxyphenyl)methyl]-3-(5-methyloxolan-2-yl)propanoic acid (PubChem CID 103136041) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-3-(5-methyloxolan-2-yl)propanoic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-3-(5-methyloxolan-2-yl)propanoic acid
PubChem CID103136041
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-[(4-methoxyphenyl)methyl]-3-(5-methyloxolan-2-yl)propanoic acid
SMILESCOc1ccc(CC(CC2CCC(C)O2)C(=O)O)cc1
InChIInChI=1S/C16H22O4/c1-11-3-6-15(20-11)10-13(16(17)18)9-12-4-7-14(19-2)8-5-12/h4-5,7-8,11,13,15H,3,6,9-10H2,1-2H3,(H,17,18)
InChIKeyGKLRKALCXUBSBK-UHFFFAOYSA-N
XLogP2.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid
CID 88752303
2-[(4-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 79418636
2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 60793492
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid
CID 53396139
5-methoxy-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid
CID 103132673
bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 175236429
4-[(4-methoxyphenyl)methyl]hexan-3-one
CID 112507898
hexanal;(4-methoxyphenyl)methylsulfanyl-[(5-methyloxolan-2-yl)methoxy]phosphinic acid
CID 155685335
2-[(4-methoxyphenyl)methyl]-4-propoxybutanoic acid
CID 106454843
3-(4-methoxyphenyl)-2-methyl-1-(2-methylpyrrolidin-1-yl)propan-1-one
CID 156646032
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-3-(5-methyloxolan-2-yl)propanoic acid?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-3-(5-methyloxolan-2-yl)propanoic acid (CID 103136041) is 2-[(4-methoxyphenyl)methyl]-3-(5-methyloxolan-2-yl)propanoic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-3-(5-methyloxolan-2-yl)propanoic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-3-(5-methyloxolan-2-yl)propanoic acid is COc1ccc(CC(CC2CCC(C)O2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-3-(5-methyloxolan-2-yl)propanoic acid?
The InChIKey is GKLRKALCXUBSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-11-3-6-15(20-11)10-13(16(17)18)9-12-4-7-14(19-2)8-5-12/h4-5,7-8,11,13,15H,3,6,9-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[(4-methoxyphenyl)methyl]-3-(5-methyloxolan-2-yl)propanoic acid?
2-[(4-methoxyphenyl)methyl]-3-(5-methyloxolan-2-yl)propanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-3-(5-methyloxolan-2-yl)propanoic acid is sourced from PubChem (CID 103136041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).