[4-[4-(prop-2-enoyloxymethoxy)cyclohexanecarbonyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate

C28H34O9 — CID 89116660

IUPAC[4-[4-(prop-2-enoyloxymethoxy)cyclohexanecarbonyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate
SMILESC=CC(=O)OCOC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(COC(=O)C=C)CC3)cc2)CC1
InChIInChI=1S/C28H34O9/c1-3-25(29)33-17-19-5-7-20(8-6-19)27(31)36-23-13-15-24(16-14-23)37-28(32)21-9-11-22(12-10-21)34-18-35-26(30)4-2/h3-4,13-16,19-22H,1-2,5-12,17-18H2
InChIKeyIIKXRUSFMVKFJQ-UHFFFAOYSA-N
MW514.57 g/mol
LogP4.30
Rot. Bonds11

About [4-[4-(prop-2-enoyloxymethoxy)cyclohexanecarbonyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate

[4-[4-(prop-2-enoyloxymethoxy)cyclohexanecarbonyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate (PubChem CID 89116660) has the molecular formula C28H34O9 and a molecular weight of 514.57 g/mol. Its IUPAC name is [4-[4-(prop-2-enoyloxymethoxy)cyclohexanecarbonyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[4-(prop-2-enoyloxymethoxy)cyclohexanecarbonyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate
PubChem CID89116660
Molecular FormulaC28H34O9
Molecular Weight514.57 g/mol
Exact Mass514.22
IUPAC Name[4-[4-(prop-2-enoyloxymethoxy)cyclohexanecarbonyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate
SMILESC=CC(=O)OCOC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(COC(=O)C=C)CC3)cc2)CC1
InChIInChI=1S/C28H34O9/c1-3-25(29)33-17-19-5-7-20(8-6-19)27(31)36-23-13-15-24(16-14-23)37-28(32)21-9-11-22(12-10-21)34-18-35-26(30)4-2/h3-4,13-16,19-22H,1-2,5-12,17-18H2
InChIKeyIIKXRUSFMVKFJQ-UHFFFAOYSA-N
XLogP4.30
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-enoyloxymethoxy)phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 131973726
[4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-buta-1,3-dien-2-yloxypropoxy)cyclohexane-1-carboxylate
CID 88877914
bis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 134310367
[9-ethyl-7-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;bis([9-methyl-7-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate);bis([9-methyl-7-[[4-(prop-2-enoyloxymethyl)cyclohexyl]oxymethoxy]-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate)
CID 160762994
[4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate
CID 123552475
4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
[4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate
CID 147715552
[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308851
4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexane-1-carboxylic acid
CID 129265995
ethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308850
4-[4-[4-(2-prop-2-enoyloxyacetyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxycyclohexane-1-carboxylic acid
CID 131973747
[4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 153066208

Frequently Asked Questions

What is the IUPAC name of [4-[4-(prop-2-enoyloxymethoxy)cyclohexanecarbonyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-[4-(prop-2-enoyloxymethoxy)cyclohexanecarbonyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate (CID 89116660) is [4-[4-(prop-2-enoyloxymethoxy)cyclohexanecarbonyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[4-(prop-2-enoyloxymethoxy)cyclohexanecarbonyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-[4-(prop-2-enoyloxymethoxy)cyclohexanecarbonyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate is C=CC(=O)OCOC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(COC(=O)C=C)CC3)cc2)CC1.
What is the InChIKey of [4-[4-(prop-2-enoyloxymethoxy)cyclohexanecarbonyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate?
The InChIKey is IIKXRUSFMVKFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O9/c1-3-25(29)33-17-19-5-7-20(8-6-19)27(31)36-23-13-15-24(16-14-23)37-28(32)21-9-11-22(12-10-21)34-18-35-26(30)4-2/h3-4,13-16,19-22H,1-2,5-12,17-18H2.
What are the key properties of [4-[4-(prop-2-enoyloxymethoxy)cyclohexanecarbonyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate?
[4-[4-(prop-2-enoyloxymethoxy)cyclohexanecarbonyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate has a molecular weight of 514.57 g/mol, XLogP of 4.30, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(prop-2-enoyloxymethoxy)cyclohexanecarbonyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 89116660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).