bis[4-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl] cyclohexane-1,4-dicarboxylate

C34H36O14 — CID 129258150

IUPACbis[4-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl] cyclohexane-1,4-dicarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)c1cc(OC(=O)C2CCC(C(=O)Oc3ccc(O)c(C(=O)OCCOC(=O)C(=C)C)c3)CC2)ccc1O
InChIInChI=1S/C34H36O14/c1-19(2)29(37)43-13-15-45-33(41)25-17-23(9-11-27(25)35)47-31(39)21-5-7-22(8-6-21)32(40)48-24-10-12-28(36)26(18-24)34(42)46-16-14-44-30(38)20(3)4/h9-12,17-18,21-22,35-36H,1,3,5-8,13-16H2,2,4H3
InChIKeyLJFRYBYZGNOJKF-UHFFFAOYSA-N
MW668.65 g/mol
LogP3.97
Rot. Bonds14

About bis[4-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl] cyclohexane-1,4-dicarboxylate

bis[4-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 129258150) has the molecular formula C34H36O14 and a molecular weight of 668.65 g/mol. Its IUPAC name is bis[4-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[4-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl] cyclohexane-1,4-dicarboxylate
PubChem CID129258150
Molecular FormulaC34H36O14
Molecular Weight668.65 g/mol
Exact Mass668.21
IUPAC Namebis[4-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl] cyclohexane-1,4-dicarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)c1cc(OC(=O)C2CCC(C(=O)Oc3ccc(O)c(C(=O)OCCOC(=O)C(=C)C)c3)CC2)ccc1O
InChIInChI=1S/C34H36O14/c1-19(2)29(37)43-13-15-45-33(41)25-17-23(9-11-27(25)35)47-31(39)21-5-7-22(8-6-21)32(40)48-24-10-12-28(36)26(18-24)34(42)46-16-14-44-30(38)20(3)4/h9-12,17-18,21-22,35-36H,1,3,5-8,13-16H2,2,4H3
InChIKeyLJFRYBYZGNOJKF-UHFFFAOYSA-N
XLogP3.97
TPSA198.26 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.65
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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

4-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxycyclohexa-1,3-dien-5-yn-1-yl] 1-O-[3-(2-ethoxyethoxycarbonyl)-4-hydroxyphenyl] cyclohexane-1,4-dicarboxylate
CID 145276278
[4-[4-(2-methylprop-2-enoyloxy)butoxycarbonyloxy]phenyl] cyclohexanecarboxylate
CID 89073253
2-(2-methylprop-2-enoyloxy)ethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]benzoate
CID 132577709
bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate
CID 3023460
[3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexyl]phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 155716278
4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 121291005
bis[4-(4-butylcyclohexanecarbonyl)oxy-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenyl] piperazine-1,4-dicarboxylate;bis[3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-4-(4-pentylcyclohexanecarbonyl)oxyphenyl] cyclohexane-1,4-dicarboxylate;bis[3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-4-(4-propylcyclohexanecarbonyl)oxyphenyl] cyclohexane-1,4-dicarboxylate;bis[4-(4-pentylcyclohexanecarbonyl)oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;bis[4-(4-pentylcyclohexanecarbonyl)oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenyl] piperazine-1,4-dicarboxylate
CID 165103831
4-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxy-3-prop-1-en-2-yloxycarbonylphenoxy]carbonylcyclohexanecarbonyl]oxy-2-prop-1-en-2-yloxycarbonylphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 167339413
[3,5-difluoro-4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 165055517
bis(3-butanoyl-4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarbonyl chloride;1-(2,5-dihydroxyphenyl)butan-1-one
CID 161244328
bis[4-hydroxy-3-(2-methoxyethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;bis[3-(2-methoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;methanesulfonyl chloride;4-(4-prop-2-enoyloxybutoxy)benzoic acid
CID 159108721
4,6-bis[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzene-1,3-dicarboxylic acid;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-[2-(3-oxobut-1-en-2-yloxy)ethoxycarbonyl]terephthalic acid
CID 154824815

Frequently Asked Questions

What is the IUPAC name of bis[4-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of bis[4-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl] cyclohexane-1,4-dicarboxylate (CID 129258150) is bis[4-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for bis[4-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for bis[4-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl] cyclohexane-1,4-dicarboxylate is C=C(C)C(=O)OCCOC(=O)c1cc(OC(=O)C2CCC(C(=O)Oc3ccc(O)c(C(=O)OCCOC(=O)C(=C)C)c3)CC2)ccc1O.
What is the InChIKey of bis[4-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is LJFRYBYZGNOJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O14/c1-19(2)29(37)43-13-15-45-33(41)25-17-23(9-11-27(25)35)47-31(39)21-5-7-22(8-6-21)32(40)48-24-10-12-28(36)26(18-24)34(42)46-16-14-44-30(38)20(3)4/h9-12,17-18,21-22,35-36H,1,3,5-8,13-16H2,2,4H3.
What are the key properties of bis[4-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl] cyclohexane-1,4-dicarboxylate?
bis[4-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 668.65 g/mol, XLogP of 3.97, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 129258150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).