2-[[4-(1-carboxyethyl)phenoxy]methyl]cyclohexane-1-carboxylic acid

C17H22O5 — CID 12832500

IUPAC2-[[4-(1-carboxyethyl)phenoxy]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C(=O)O)c1ccc(OCC2CCCCC2C(=O)O)cc1
InChIInChI=1S/C17H22O5/c1-11(16(18)19)12-6-8-14(9-7-12)22-10-13-4-2-3-5-15(13)17(20)21/h6-9,11,13,15H,2-5,10H2,1H3,(H,18,19)(H,20,21)
InChIKeyFURUTCFNTDAVAK-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.14
Rot. Bonds6

About 2-[[4-(1-carboxyethyl)phenoxy]methyl]cyclohexane-1-carboxylic acid

2-[[4-(1-carboxyethyl)phenoxy]methyl]cyclohexane-1-carboxylic acid (PubChem CID 12832500) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[[4-(1-carboxyethyl)phenoxy]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(1-carboxyethyl)phenoxy]methyl]cyclohexane-1-carboxylic acid
PubChem CID12832500
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name2-[[4-(1-carboxyethyl)phenoxy]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C(=O)O)c1ccc(OCC2CCCCC2C(=O)O)cc1
InChIInChI=1S/C17H22O5/c1-11(16(18)19)12-6-8-14(9-7-12)22-10-13-4-2-3-5-15(13)17(20)21/h6-9,11,13,15H,2-5,10H2,1H3,(H,18,19)(H,20,21)
InChIKeyFURUTCFNTDAVAK-UHFFFAOYSA-N
XLogP3.14
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-carboxyethyl)phenoxy]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[4-(1-carboxyethyl)phenoxy]methyl]cyclohexane-1-carboxylic acid (CID 12832500) is 2-[[4-(1-carboxyethyl)phenoxy]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-(1-carboxyethyl)phenoxy]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[4-(1-carboxyethyl)phenoxy]methyl]cyclohexane-1-carboxylic acid is CC(C(=O)O)c1ccc(OCC2CCCCC2C(=O)O)cc1.
What is the InChIKey of 2-[[4-(1-carboxyethyl)phenoxy]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is FURUTCFNTDAVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-11(16(18)19)12-6-8-14(9-7-12)22-10-13-4-2-3-5-15(13)17(20)21/h6-9,11,13,15H,2-5,10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[4-(1-carboxyethyl)phenoxy]methyl]cyclohexane-1-carboxylic acid?
2-[[4-(1-carboxyethyl)phenoxy]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-carboxyethyl)phenoxy]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 12832500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).