[4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxymethyl]cyclohexanecarbonyl]oxycyclohexyl]cyclohexyl] 4-(aminomethyl)cyclohexane-1-carboxylate

C35H57NO8 — CID 145011812

IUPAC[4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxymethyl]cyclohexanecarbonyl]oxycyclohexyl]cyclohexyl] 4-(aminomethyl)cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCOCCOCC1CCC(C(=O)OC2CCC(C3CCC(OC(=O)C4CCC(CN)CC4)CC3)CC2)CC1
InChIInChI=1S/C35H57NO8/c1-2-33(37)42-22-21-40-19-20-41-24-26-5-9-30(10-6-26)35(39)44-32-17-13-28(14-18-32)27-11-15-31(16-12-27)43-34(38)29-7-3-25(23-36)4-8-29/h2,25-32H,1,3-24,36H2
InChIKeyMZRGYVHCEAVXQY-UHFFFAOYSA-N
MW619.84 g/mol
LogP5.52
Rot. Bonds15

About [4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxymethyl]cyclohexanecarbonyl]oxycyclohexyl]cyclohexyl] 4-(aminomethyl)cyclohexane-1-carboxylate

[4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxymethyl]cyclohexanecarbonyl]oxycyclohexyl]cyclohexyl] 4-(aminomethyl)cyclohexane-1-carboxylate (PubChem CID 145011812) has the molecular formula C35H57NO8 and a molecular weight of 619.84 g/mol. Its IUPAC name is [4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxymethyl]cyclohexanecarbonyl]oxycyclohexyl]cyclohexyl] 4-(aminomethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxymethyl]cyclohexanecarbonyl]oxycyclohexyl]cyclohexyl] 4-(aminomethyl)cyclohexane-1-carboxylate
PubChem CID145011812
Molecular FormulaC35H57NO8
Molecular Weight619.84 g/mol
Exact Mass619.41
IUPAC Name[4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxymethyl]cyclohexanecarbonyl]oxycyclohexyl]cyclohexyl] 4-(aminomethyl)cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCOCCOCC1CCC(C(=O)OC2CCC(C3CCC(OC(=O)C4CCC(CN)CC4)CC3)CC2)CC1
InChIInChI=1S/C35H57NO8/c1-2-33(37)42-22-21-40-19-20-41-24-26-5-9-30(10-6-26)35(39)44-32-17-13-28(14-18-32)27-11-15-31(16-12-27)43-34(38)29-7-3-25(23-36)4-8-29/h2,25-32H,1,3-24,36H2
InChIKeyMZRGYVHCEAVXQY-UHFFFAOYSA-N
XLogP5.52
TPSA123.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.84
LogP ≤ 55.52
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'}

Analyze [4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxymethyl]cyclohexanecarbonyl]oxycyclohexyl]cyclohexyl] 4-(aminomethyl)cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclopentyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79525375
cyclohexyl 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 21461607
4-O-(4-propan-2-yloxycarbonylcyclohexyl) 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 146262477
ethyl 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylate
CID 149289083
2-(2-methoxyethoxy)ethyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 104563304
2-[2-[2-[6-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]hexoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 101134249
(4-methylcyclohexyl) 4-methylcyclohexane-1-carboxylate;(4-methylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]cyclohexane
CID 159023786
4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylic acid
CID 146495974
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yloxy)ethyl prop-2-enoate
CID 70667209
3-prop-2-enoyloxypropyl 4-[[4-[[4-(3-prop-2-enoyloxypropoxycarbonyl)cyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
CID 142301516
[4-[6-[4-(4-methylcyclohexyl)cyclohexyl]oxyhexoxy]cyclohexyl] 4-(2-heptoxyethylperoxymethyl)cyclohexane-1-carboxylate
CID 59982562
2-(3-hydroxypropoxy)ethyl prop-2-enoate
CID 59345604

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxymethyl]cyclohexanecarbonyl]oxycyclohexyl]cyclohexyl] 4-(aminomethyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxymethyl]cyclohexanecarbonyl]oxycyclohexyl]cyclohexyl] 4-(aminomethyl)cyclohexane-1-carboxylate (CID 145011812) is [4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxymethyl]cyclohexanecarbonyl]oxycyclohexyl]cyclohexyl] 4-(aminomethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxymethyl]cyclohexanecarbonyl]oxycyclohexyl]cyclohexyl] 4-(aminomethyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxymethyl]cyclohexanecarbonyl]oxycyclohexyl]cyclohexyl] 4-(aminomethyl)cyclohexane-1-carboxylate is C=CC(=O)OCCOCCOCC1CCC(C(=O)OC2CCC(C3CCC(OC(=O)C4CCC(CN)CC4)CC3)CC2)CC1.
What is the InChIKey of [4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxymethyl]cyclohexanecarbonyl]oxycyclohexyl]cyclohexyl] 4-(aminomethyl)cyclohexane-1-carboxylate?
The InChIKey is MZRGYVHCEAVXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H57NO8/c1-2-33(37)42-22-21-40-19-20-41-24-26-5-9-30(10-6-26)35(39)44-32-17-13-28(14-18-32)27-11-15-31(16-12-27)43-34(38)29-7-3-25(23-36)4-8-29/h2,25-32H,1,3-24,36H2.
What are the key properties of [4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxymethyl]cyclohexanecarbonyl]oxycyclohexyl]cyclohexyl] 4-(aminomethyl)cyclohexane-1-carboxylate?
[4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxymethyl]cyclohexanecarbonyl]oxycyclohexyl]cyclohexyl] 4-(aminomethyl)cyclohexane-1-carboxylate has a molecular weight of 619.84 g/mol, XLogP of 5.52, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxymethyl]cyclohexanecarbonyl]oxycyclohexyl]cyclohexyl] 4-(aminomethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 145011812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).