4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid

C25H30O10 — CID 121288869

IUPAC4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid
SMILESC=CC(=O)OCCOC(=O)CCC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C25H30O10/c1-2-21(26)33-15-16-34-23(28)12-11-22(27)32-14-13-17-3-9-20(10-4-17)35-25(31)19-7-5-18(6-8-19)24(29)30/h2-4,9-10,18-19H,1,5-8,11-16H2,(H,29,30)
InChIKeyYKBQMSSUNKMBAR-UHFFFAOYSA-N
MW490.51 g/mol
LogP2.62
Rot. Bonds13

About 4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid

4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid (PubChem CID 121288869) has the molecular formula C25H30O10 and a molecular weight of 490.51 g/mol. Its IUPAC name is 4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid
PubChem CID121288869
Molecular FormulaC25H30O10
Molecular Weight490.51 g/mol
Exact Mass490.18
IUPAC Name4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid
SMILESC=CC(=O)OCCOC(=O)CCC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C25H30O10/c1-2-21(26)33-15-16-34-23(28)12-11-22(27)32-14-13-17-3-9-20(10-4-17)35-25(31)19-7-5-18(6-8-19)24(29)30/h2-4,9-10,18-19H,1,5-8,11-16H2,(H,29,30)
InChIKeyYKBQMSSUNKMBAR-UHFFFAOYSA-N
XLogP2.62
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-(4-methylphenyl) 4-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 162495804
4-O-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyalumanyl 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 163438771
4-[4-[2-[4-(2-acetyloxyethoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 135188766
1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] 4-O-[2,3,5-trimethyl-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
CID 140912162
4-[4-(2-undec-10-enoyloxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 121288900
4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
CID 89016433
4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexane-1-carboxylic acid
CID 129265995
1-O-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxyethyl]phenyl] 4-O-[2,3,5-trimethyl-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
CID 140912174
4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 131973726
bis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 134310367
4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylbenzoic acid
CID 168764561
4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 170151395

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid (CID 121288869) is 4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid is C=CC(=O)OCCOC(=O)CCC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid?
The InChIKey is YKBQMSSUNKMBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O10/c1-2-21(26)33-15-16-34-23(28)12-11-22(27)32-14-13-17-3-9-20(10-4-17)35-25(31)19-7-5-18(6-8-19)24(29)30/h2-4,9-10,18-19H,1,5-8,11-16H2,(H,29,30).
What are the key properties of 4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid?
4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid has a molecular weight of 490.51 g/mol, XLogP of 2.62, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121288869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).