[4-(2-methylprop-2-enoyloxy)cyclohexyl] 8-[4-hexyl-3-octyl-2-[8-oxo-8-(4-prop-2-enoyloxycyclohexyl)oxyoctyl]cyclohexyl]octanoate

C55H94O8 — CID 59798465

IUPAC[4-(2-methylprop-2-enoyloxy)cyclohexyl] 8-[4-hexyl-3-octyl-2-[8-oxo-8-(4-prop-2-enoyloxycyclohexyl)oxyoctyl]cyclohexyl]octanoate
SMILESC=CC(=O)OC1CCC(OC(=O)CCCCCCCC2C(CCCCCCCC(=O)OC3CCC(OC(=O)C(=C)C)CC3)CCC(CCCCCC)C2CCCCCCCC)CC1
InChIInChI=1S/C55H94O8/c1-6-9-11-13-17-23-29-50-44(27-21-12-10-7-2)33-34-45(28-22-16-14-19-25-31-54(58)62-48-39-41-49(42-40-48)63-55(59)43(4)5)51(50)30-24-18-15-20-26-32-53(57)61-47-37-35-46(36-38-47)60-52(56)8-3/h8,44-51H,3-4,6-7,9-42H2,1-2,5H3
InChIKeyHUACZNILZLWLMG-UHFFFAOYSA-N
MW883.35 g/mol
LogP14.98
Rot. Bonds34

About [4-(2-methylprop-2-enoyloxy)cyclohexyl] 8-[4-hexyl-3-octyl-2-[8-oxo-8-(4-prop-2-enoyloxycyclohexyl)oxyoctyl]cyclohexyl]octanoate

[4-(2-methylprop-2-enoyloxy)cyclohexyl] 8-[4-hexyl-3-octyl-2-[8-oxo-8-(4-prop-2-enoyloxycyclohexyl)oxyoctyl]cyclohexyl]octanoate (PubChem CID 59798465) has the molecular formula C55H94O8 and a molecular weight of 883.35 g/mol. Its IUPAC name is [4-(2-methylprop-2-enoyloxy)cyclohexyl] 8-[4-hexyl-3-octyl-2-[8-oxo-8-(4-prop-2-enoyloxycyclohexyl)oxyoctyl]cyclohexyl]octanoate.

Molecular Properties

Compound Name[4-(2-methylprop-2-enoyloxy)cyclohexyl] 8-[4-hexyl-3-octyl-2-[8-oxo-8-(4-prop-2-enoyloxycyclohexyl)oxyoctyl]cyclohexyl]octanoate
PubChem CID59798465
Molecular FormulaC55H94O8
Molecular Weight883.35 g/mol
Exact Mass882.69
IUPAC Name[4-(2-methylprop-2-enoyloxy)cyclohexyl] 8-[4-hexyl-3-octyl-2-[8-oxo-8-(4-prop-2-enoyloxycyclohexyl)oxyoctyl]cyclohexyl]octanoate
SMILESC=CC(=O)OC1CCC(OC(=O)CCCCCCCC2C(CCCCCCCC(=O)OC3CCC(OC(=O)C(=C)C)CC3)CCC(CCCCCC)C2CCCCCCCC)CC1
InChIInChI=1S/C55H94O8/c1-6-9-11-13-17-23-29-50-44(27-21-12-10-7-2)33-34-45(28-22-16-14-19-25-31-54(58)62-48-39-41-49(42-40-48)63-55(59)43(4)5)51(50)30-24-18-15-20-26-32-53(57)61-47-37-35-46(36-38-47)60-52(56)8-3/h8,44-51H,3-4,6-7,9-42H2,1-2,5H3
InChIKeyHUACZNILZLWLMG-UHFFFAOYSA-N
XLogP14.98
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.35
LogP ≤ 514.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2-methylprop-2-enoyloxy)cyclohexyl] 8-[4-hexyl-3-octyl-2-[8-oxo-8-(4-prop-2-enoyloxycyclohexyl)oxyoctyl]cyclohexyl]octanoate with MolForge

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Related Compounds

[(2R)-8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 9-[6-hexyl-3-octyl-2-[9-oxo-9-[[(2R)-4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]nonyl]cyclohexyl]nonanoate
CID 89314912
[(2R,6R)-4-(2-methylprop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl 9-[3-hexyl-4-octyl-2-[9-oxo-9-[[(2S,6S)-4-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxy]nonyl]cyclohexyl]nonanoate
CID 58981315
(4-nonylcyclohexyl) 2-methylprop-2-enoate
CID 141237341
cyclohexyl 2-methylprop-2-enoate;cyclohexyl prop-2-enoate;hexyl prop-2-enoate
CID 118666735
cyclopropyl decanoate
CID 154321154
[2-(2-methylprop-2-enoyloxy)cyclohexyl] decanoate
CID 71388892
(4-butylcyclohexyl) 2-methylprop-2-enoate
CID 19083728
ethyl 2-methylprop-2-enoate;prop-2-enoyl octadecanoate
CID 174977721
8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
CID 58224535
cyclobutyl 2-methylprop-2-enoate;ethyl prop-2-enoate
CID 70467562
(4-decoxycyclohexyl) prop-2-enoate
CID 141237314
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylprop-2-enoyloxy)cyclohexyl] 8-[4-hexyl-3-octyl-2-[8-oxo-8-(4-prop-2-enoyloxycyclohexyl)oxyoctyl]cyclohexyl]octanoate?
The IUPAC name of [4-(2-methylprop-2-enoyloxy)cyclohexyl] 8-[4-hexyl-3-octyl-2-[8-oxo-8-(4-prop-2-enoyloxycyclohexyl)oxyoctyl]cyclohexyl]octanoate (CID 59798465) is [4-(2-methylprop-2-enoyloxy)cyclohexyl] 8-[4-hexyl-3-octyl-2-[8-oxo-8-(4-prop-2-enoyloxycyclohexyl)oxyoctyl]cyclohexyl]octanoate.
What is the SMILES notation for [4-(2-methylprop-2-enoyloxy)cyclohexyl] 8-[4-hexyl-3-octyl-2-[8-oxo-8-(4-prop-2-enoyloxycyclohexyl)oxyoctyl]cyclohexyl]octanoate?
The canonical SMILES for [4-(2-methylprop-2-enoyloxy)cyclohexyl] 8-[4-hexyl-3-octyl-2-[8-oxo-8-(4-prop-2-enoyloxycyclohexyl)oxyoctyl]cyclohexyl]octanoate is C=CC(=O)OC1CCC(OC(=O)CCCCCCCC2C(CCCCCCCC(=O)OC3CCC(OC(=O)C(=C)C)CC3)CCC(CCCCCC)C2CCCCCCCC)CC1.
What is the InChIKey of [4-(2-methylprop-2-enoyloxy)cyclohexyl] 8-[4-hexyl-3-octyl-2-[8-oxo-8-(4-prop-2-enoyloxycyclohexyl)oxyoctyl]cyclohexyl]octanoate?
The InChIKey is HUACZNILZLWLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H94O8/c1-6-9-11-13-17-23-29-50-44(27-21-12-10-7-2)33-34-45(28-22-16-14-19-25-31-54(58)62-48-39-41-49(42-40-48)63-55(59)43(4)5)51(50)30-24-18-15-20-26-32-53(57)61-47-37-35-46(36-38-47)60-52(56)8-3/h8,44-51H,3-4,6-7,9-42H2,1-2,5H3.
What are the key properties of [4-(2-methylprop-2-enoyloxy)cyclohexyl] 8-[4-hexyl-3-octyl-2-[8-oxo-8-(4-prop-2-enoyloxycyclohexyl)oxyoctyl]cyclohexyl]octanoate?
[4-(2-methylprop-2-enoyloxy)cyclohexyl] 8-[4-hexyl-3-octyl-2-[8-oxo-8-(4-prop-2-enoyloxycyclohexyl)oxyoctyl]cyclohexyl]octanoate has a molecular weight of 883.35 g/mol, XLogP of 14.98, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylprop-2-enoyloxy)cyclohexyl] 8-[4-hexyl-3-octyl-2-[8-oxo-8-(4-prop-2-enoyloxycyclohexyl)oxyoctyl]cyclohexyl]octanoate is sourced from PubChem (CID 59798465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).