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

C18H20O7 — CID 131973726

IUPAC4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexane-1-carboxylic acid
SMILESC=CC(=O)OCOc1ccc(OC(=O)C2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C18H20O7/c1-2-16(19)24-11-23-14-7-9-15(10-8-14)25-18(22)13-5-3-12(4-6-13)17(20)21/h2,7-10,12-13H,1,3-6,11H2,(H,20,21)
InChIKeyPVWAVOVJWMNGFO-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.55
Rot. Bonds7

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

4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexane-1-carboxylic acid (PubChem CID 131973726) has the molecular formula C18H20O7 and a molecular weight of 348.35 g/mol. Its IUPAC name is 4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexane-1-carboxylic acid
PubChem CID131973726
Molecular FormulaC18H20O7
Molecular Weight348.35 g/mol
Exact Mass348.12
IUPAC Name4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexane-1-carboxylic acid
SMILESC=CC(=O)OCOc1ccc(OC(=O)C2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C18H20O7/c1-2-16(19)24-11-23-14-7-9-15(10-8-14)25-18(22)13-5-3-12(4-6-13)17(20)21/h2,7-10,12-13H,1,3-6,11H2,(H,20,21)
InChIKeyPVWAVOVJWMNGFO-UHFFFAOYSA-N
XLogP2.55
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-enoyloxyphenoxy)carbonylcyclohexane-1-carboxylic acid
CID 129265995
4-[4-(prop-2-enoyloxymethoxy)phenyl]cyclohexane-1-carboxylic acid
CID 131973799
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
bis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 134310367
4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 121288869
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-[4-(prop-2-enoyloxymethoxy)cyclohexanecarbonyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate
CID 89116660
4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid
CID 131973821
[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308851
ethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308850

Frequently Asked Questions

What is the IUPAC name of 4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexane-1-carboxylic acid (CID 131973726) is 4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexane-1-carboxylic acid is C=CC(=O)OCOc1ccc(OC(=O)C2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexane-1-carboxylic acid?
The InChIKey is PVWAVOVJWMNGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O7/c1-2-16(19)24-11-23-14-7-9-15(10-8-14)25-18(22)13-5-3-12(4-6-13)17(20)21/h2,7-10,12-13H,1,3-6,11H2,(H,20,21).
What are the key properties of 4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexane-1-carboxylic acid?
4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexane-1-carboxylic acid has a molecular weight of 348.35 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 131973726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).