[4-[[4-[[4-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl prop-2-enoate

C37H58N2O8 — CID 89212123

IUPAC[4-[[4-[[4-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1CCC(COC(=O)NC2CCC(CC3CCC(NC(=O)OCC4CCC(COC(=O)C=C)CC4)CC3)CC2)CC1
InChIInChI=1S/C37H58N2O8/c1-3-34(40)44-22-28-5-9-30(10-6-28)24-46-36(42)38-32-17-13-26(14-18-32)21-27-15-19-33(20-16-27)39-37(43)47-25-31-11-7-29(8-12-31)23-45-35(41)4-2/h3-4,26-33H,1-2,5-25H2,(H,38,42)(H,39,43)
InChIKeyQJCBMDXXZFBSFP-UHFFFAOYSA-N
MW658.88 g/mol
LogP7.02
Rot. Bonds14

About [4-[[4-[[4-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl prop-2-enoate

[4-[[4-[[4-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl prop-2-enoate (PubChem CID 89212123) has the molecular formula C37H58N2O8 and a molecular weight of 658.88 g/mol. Its IUPAC name is [4-[[4-[[4-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[4-[[4-[[4-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl prop-2-enoate
PubChem CID89212123
Molecular FormulaC37H58N2O8
Molecular Weight658.88 g/mol
Exact Mass658.42
IUPAC Name[4-[[4-[[4-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1CCC(COC(=O)NC2CCC(CC3CCC(NC(=O)OCC4CCC(COC(=O)C=C)CC4)CC3)CC2)CC1
InChIInChI=1S/C37H58N2O8/c1-3-34(40)44-22-28-5-9-30(10-6-28)24-46-36(42)38-32-17-13-26(14-18-32)21-27-15-19-33(20-16-27)39-37(43)47-25-31-11-7-29(8-12-31)23-45-35(41)4-2/h3-4,26-33H,1-2,5-25H2,(H,38,42)(H,39,43)
InChIKeyQJCBMDXXZFBSFP-UHFFFAOYSA-N
XLogP7.02
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.88
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-[[4-[[4-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl prop-2-enoate with MolForge

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Related Compounds

amino N-[4-[[4-(aminooxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 126490326
[4-[[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl N-[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 118122001
(4-methyl-3-oxopent-4-enyl) N-[4-[[4-[(4-methyl-3-oxopent-4-enoxy)carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate
CID 129070830
[2,2-bis(prop-2-enoyloxymethyl)-3-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]propyl] prop-2-enoate
CID 89457720
4-[[4-[[4-(methoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]-2-methylidenebutanoic acid
CID 154976396
methyl N-[4-(cyclohexylmethyl)cyclohexyl]carbamate
CID 54392444
benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 10345017
(3-hydroxy-4-methylcyclohexyl)methyl prop-2-enoate
CID 58890213
amino-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamic acid;3-methylbut-1-ene;propane
CID 172570693
[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl N-ethylcarbamate
CID 176736316
methyl N-[4-[[4-(hexoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 170941393
methyl N-[4-(hydroperoxymethyl)cyclohexyl]carbamate
CID 20642197

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[4-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl prop-2-enoate?
The IUPAC name of [4-[[4-[[4-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl prop-2-enoate (CID 89212123) is [4-[[4-[[4-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl prop-2-enoate.
What is the SMILES notation for [4-[[4-[[4-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl prop-2-enoate?
The canonical SMILES for [4-[[4-[[4-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl prop-2-enoate is C=CC(=O)OCC1CCC(COC(=O)NC2CCC(CC3CCC(NC(=O)OCC4CCC(COC(=O)C=C)CC4)CC3)CC2)CC1.
What is the InChIKey of [4-[[4-[[4-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl prop-2-enoate?
The InChIKey is QJCBMDXXZFBSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58N2O8/c1-3-34(40)44-22-28-5-9-30(10-6-28)24-46-36(42)38-32-17-13-26(14-18-32)21-27-15-19-33(20-16-27)39-37(43)47-25-31-11-7-29(8-12-31)23-45-35(41)4-2/h3-4,26-33H,1-2,5-25H2,(H,38,42)(H,39,43).
What are the key properties of [4-[[4-[[4-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl prop-2-enoate?
[4-[[4-[[4-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl prop-2-enoate has a molecular weight of 658.88 g/mol, XLogP of 7.02, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[4-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl prop-2-enoate is sourced from PubChem (CID 89212123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).