ethyl 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylate

C23H36O6 — CID 149289083

IUPACethyl 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCCOC(=O)C1CCC(C2CCC(C(=O)OCC)CC2)CC1
InChIInChI=1S/C23H36O6/c1-3-21(24)28-15-5-6-16-29-23(26)20-13-9-18(10-14-20)17-7-11-19(12-8-17)22(25)27-4-2/h3,17-20H,1,4-16H2,2H3
InChIKeyXUMGINVIHDIZES-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.21
Rot. Bonds10

About ethyl 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylate

ethyl 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylate (PubChem CID 149289083) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is ethyl 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylate
PubChem CID149289083
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Nameethyl 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCCOC(=O)C1CCC(C2CCC(C(=O)OCC)CC2)CC1
InChIInChI=1S/C23H36O6/c1-3-21(24)28-15-5-6-16-29-23(26)20-13-9-18(10-14-20)17-7-11-19(12-8-17)22(25)27-4-2/h3,17-20H,1,4-16H2,2H3
InChIKeyXUMGINVIHDIZES-UHFFFAOYSA-N
XLogP4.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylic acid
CID 146495974
4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 121346810
1-O-(4-prop-2-enoyloxybutyl) 4-O-[2,3,5,6-tetramethyl-4-[4-[2,3,5,6-tetramethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
CID 140912176
ethyl 4-(4-ethenylcyclohexyl)cyclohexane-1-carboxylate
CID 89302696
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
4-O-(4-propan-2-yloxycarbonylcyclohexyl) 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 146262477
6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate
CID 126578276
4-buta-1,3-dien-2-yloxybutyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 88949927
[4-oxo-4-[4-(4-prop-2-enoyloxybutanoyl)cyclohexyl]butyl] prop-2-enoate
CID 54258663
8-prop-2-enoyloxyoctyl 4-[methyl-[4-[4-(8-prop-2-enoyloxyoctoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]amino]benzoate
CID 155301701
4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(4-ethoxybutoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butyl prop-2-enoate
CID 22918013
6-ethoxyhexyl prop-2-enoate
CID 88877184

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylate (CID 149289083) is ethyl 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylate is C=CC(=O)OCCCCOC(=O)C1CCC(C2CCC(C(=O)OCC)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylate?
The InChIKey is XUMGINVIHDIZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O6/c1-3-21(24)28-15-5-6-16-29-23(26)20-13-9-18(10-14-20)17-7-11-19(12-8-17)22(25)27-4-2/h3,17-20H,1,4-16H2,2H3.
What are the key properties of ethyl 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylate?
ethyl 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 149289083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).