4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexane-1-carboxylic acid

C17H18O6 — CID 129265995

IUPAC4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexane-1-carboxylic acid
SMILESC=CC(=O)Oc1ccc(OC(=O)C2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C17H18O6/c1-2-15(18)22-13-7-9-14(10-8-13)23-17(21)12-5-3-11(4-6-12)16(19)20/h2,7-12H,1,3-6H2,(H,19,20)
InChIKeyQLROCXKXZPKKKI-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.57
Rot. Bonds5

About 4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexane-1-carboxylic acid

4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexane-1-carboxylic acid (PubChem CID 129265995) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexane-1-carboxylic acid
PubChem CID129265995
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Name4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexane-1-carboxylic acid
SMILESC=CC(=O)Oc1ccc(OC(=O)C2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C17H18O6/c1-2-15(18)22-13-7-9-14(10-8-13)23-17(21)12-5-3-11(4-6-12)16(19)20/h2,7-12H,1,3-6H2,(H,19,20)
InChIKeyQLROCXKXZPKKKI-UHFFFAOYSA-N
XLogP2.57
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 131973726
4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
CID 89016433
4-[4-[4-(2-prop-2-enoyloxyacetyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxycyclohexane-1-carboxylic acid
CID 131973747
4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 121288869
bis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 134310367
ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 142301465
(3-prop-2-enoyloxyphenyl) cyclohexanecarboxylate
CID 91698143
4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
4-[4-[4-(2-prop-2-enoyloxyacetyl)oxycyclohexanecarbonyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(2-prop-2-enoyloxyacetyl)oxycyclohexyl]oxycarbonylbenzoyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexyl]oxycarbonylbenzoyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)cyclohexanecarbonyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)cyclohexyl]oxycarbonylbenzoyl]oxycyclohexane-1-carboxylic acid
CID 159888548
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
4-[4-(2-methoxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 155329104
[4-[4-(prop-2-enoyloxymethoxy)cyclohexanecarbonyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate
CID 89116660

Frequently Asked Questions

What is the IUPAC name of 4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexane-1-carboxylic acid (CID 129265995) is 4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexane-1-carboxylic acid is C=CC(=O)Oc1ccc(OC(=O)C2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexane-1-carboxylic acid?
The InChIKey is QLROCXKXZPKKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6/c1-2-15(18)22-13-7-9-14(10-8-13)23-17(21)12-5-3-11(4-6-12)16(19)20/h2,7-12H,1,3-6H2,(H,19,20).
What are the key properties of 4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexane-1-carboxylic acid?
4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexane-1-carboxylic acid has a molecular weight of 318.33 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 129265995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).