4-[4-(2-methoxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid

C17H22O5 — CID 155329104

IUPAC4-[4-(2-methoxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid
SMILESCOCCc1ccc(OC(=O)C2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C17H22O5/c1-21-11-10-12-2-8-15(9-3-12)22-17(20)14-6-4-13(5-7-14)16(18)19/h2-3,8-9,13-14H,4-7,10-11H2,1H3,(H,18,19)
InChIKeyMRSKGABVUBRFDU-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.67
Rot. Bonds6

About 4-[4-(2-methoxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid

4-[4-(2-methoxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid (PubChem CID 155329104) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-[4-(2-methoxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2-methoxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid
PubChem CID155329104
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name4-[4-(2-methoxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid
SMILESCOCCc1ccc(OC(=O)C2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C17H22O5/c1-21-11-10-12-2-8-15(9-3-12)22-17(20)14-6-4-13(5-7-14)16(18)19/h2-3,8-9,13-14H,4-7,10-11H2,1H3,(H,18,19)
InChIKeyMRSKGABVUBRFDU-UHFFFAOYSA-N
XLogP2.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis[4-(6-methoxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 142377352
4-[4-[2-[4-(2-acetyloxyethoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid
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4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 121288869
4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 121291005
4-[4-(2-undec-10-enoyloxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 121288900
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
1-O-[4-(2-methoxyethoxy)phenyl] 4-O-[4-(2-phenylmethoxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 59429050
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexane-1-carboxylic acid
CID 129265995
[4-[4-(2-methoxyethyl)benzoyl]oxyphenyl] 4-(2-methoxyethyl)benzoate
CID 58090360
4-[4-(2-cyclohexa-2,4-dien-1-ylidenepropyl)phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 173424207
bis(4-butylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-methylphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;cyclohexane-1,4-dicarboxylic acid;ethane;methane;4-methylphenol
CID 162172307

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-(2-methoxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid (CID 155329104) is 4-[4-(2-methoxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-(2-methoxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-(2-methoxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid is COCCc1ccc(OC(=O)C2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[4-(2-methoxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid?
The InChIKey is MRSKGABVUBRFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-21-11-10-12-2-8-15(9-3-12)22-17(20)14-6-4-13(5-7-14)16(18)19/h2-3,8-9,13-14H,4-7,10-11H2,1H3,(H,18,19).
What are the key properties of 4-[4-(2-methoxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid?
4-[4-(2-methoxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 155329104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).