[8-[[4-[[5-(2-methylprop-2-enoyloxy)-3-oxooctoxy]carbonylamino]cyclohexyl]carbamoyloxy]-6-oxooctan-4-yl] 2-methylprop-2-enoate

C32H50N2O10 — CID 54016557

IUPAC[8-[[4-[[5-(2-methylprop-2-enoyloxy)-3-oxooctoxy]carbonylamino]cyclohexyl]carbamoyloxy]-6-oxooctan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)CC(=O)CCOC(=O)NC1CCC(NC(=O)OCCC(=O)CC(CCC)OC(=O)C(=C)C)CC1
InChIInChI=1S/C32H50N2O10/c1-7-9-27(43-29(37)21(3)4)19-25(35)15-17-41-31(39)33-23-11-13-24(14-12-23)34-32(40)42-18-16-26(36)20-28(10-8-2)44-30(38)22(5)6/h23-24,27-28H,3,5,7-20H2,1-2,4,6H3,(H,33,39)(H,34,40)
InChIKeyKVZZVTFEYLLROR-UHFFFAOYSA-N
MW622.76 g/mol
LogP5.02
Rot. Bonds20

About [8-[[4-[[5-(2-methylprop-2-enoyloxy)-3-oxooctoxy]carbonylamino]cyclohexyl]carbamoyloxy]-6-oxooctan-4-yl] 2-methylprop-2-enoate

[8-[[4-[[5-(2-methylprop-2-enoyloxy)-3-oxooctoxy]carbonylamino]cyclohexyl]carbamoyloxy]-6-oxooctan-4-yl] 2-methylprop-2-enoate (PubChem CID 54016557) has the molecular formula C32H50N2O10 and a molecular weight of 622.76 g/mol. Its IUPAC name is [8-[[4-[[5-(2-methylprop-2-enoyloxy)-3-oxooctoxy]carbonylamino]cyclohexyl]carbamoyloxy]-6-oxooctan-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[8-[[4-[[5-(2-methylprop-2-enoyloxy)-3-oxooctoxy]carbonylamino]cyclohexyl]carbamoyloxy]-6-oxooctan-4-yl] 2-methylprop-2-enoate
PubChem CID54016557
Molecular FormulaC32H50N2O10
Molecular Weight622.76 g/mol
Exact Mass622.35
IUPAC Name[8-[[4-[[5-(2-methylprop-2-enoyloxy)-3-oxooctoxy]carbonylamino]cyclohexyl]carbamoyloxy]-6-oxooctan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)CC(=O)CCOC(=O)NC1CCC(NC(=O)OCCC(=O)CC(CCC)OC(=O)C(=C)C)CC1
InChIInChI=1S/C32H50N2O10/c1-7-9-27(43-29(37)21(3)4)19-25(35)15-17-41-31(39)33-23-11-13-24(14-12-23)34-32(40)42-18-16-26(36)20-28(10-8-2)44-30(38)22(5)6/h23-24,27-28H,3,5,7-20H2,1-2,4,6H3,(H,33,39)(H,34,40)
InChIKeyKVZZVTFEYLLROR-UHFFFAOYSA-N
XLogP5.02
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.76
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [8-[[4-[[5-(2-methylprop-2-enoyloxy)-3-oxooctoxy]carbonylamino]cyclohexyl]carbamoyloxy]-6-oxooctan-4-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

(4-methyl-3-oxopent-4-enyl) N-[4-[[4-[(4-methyl-3-oxopent-4-enoxy)carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate
CID 129070830
1-prop-2-enoyloxyhexan-3-yl 2-methylprop-2-enoate
CID 57217151
[4-(propoxycarbonylamino)cyclohexyl]carbamic acid
CID 139823141
hexadecan-4-yl 2-methylprop-2-enoate
CID 172709828
decan-4-yl 2-methylprop-2-enoate
CID 22149421
4-[[4-[[4-(methoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]-2-methylidenebutanoic acid
CID 154976396
butyl N-(3-hydroxycyclobutyl)carbamate
CID 90731053
propyl N-(oxan-4-yl)carbamate
CID 89062839
2-[1-(methylamino)pentan-2-yloxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 165000020
2-(2-oxoheptan-4-yloxy)ethyl 2-methylprop-2-enoate
CID 139935072
1-acetyloxyoctan-4-yl 2-methylprop-2-enoate
CID 87065567
2-hydroxyethyl N-(4-propylcyclohexyl)carbamate
CID 79349163

Frequently Asked Questions

What is the IUPAC name of [8-[[4-[[5-(2-methylprop-2-enoyloxy)-3-oxooctoxy]carbonylamino]cyclohexyl]carbamoyloxy]-6-oxooctan-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [8-[[4-[[5-(2-methylprop-2-enoyloxy)-3-oxooctoxy]carbonylamino]cyclohexyl]carbamoyloxy]-6-oxooctan-4-yl] 2-methylprop-2-enoate (CID 54016557) is [8-[[4-[[5-(2-methylprop-2-enoyloxy)-3-oxooctoxy]carbonylamino]cyclohexyl]carbamoyloxy]-6-oxooctan-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [8-[[4-[[5-(2-methylprop-2-enoyloxy)-3-oxooctoxy]carbonylamino]cyclohexyl]carbamoyloxy]-6-oxooctan-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [8-[[4-[[5-(2-methylprop-2-enoyloxy)-3-oxooctoxy]carbonylamino]cyclohexyl]carbamoyloxy]-6-oxooctan-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCC)CC(=O)CCOC(=O)NC1CCC(NC(=O)OCCC(=O)CC(CCC)OC(=O)C(=C)C)CC1.
What is the InChIKey of [8-[[4-[[5-(2-methylprop-2-enoyloxy)-3-oxooctoxy]carbonylamino]cyclohexyl]carbamoyloxy]-6-oxooctan-4-yl] 2-methylprop-2-enoate?
The InChIKey is KVZZVTFEYLLROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N2O10/c1-7-9-27(43-29(37)21(3)4)19-25(35)15-17-41-31(39)33-23-11-13-24(14-12-23)34-32(40)42-18-16-26(36)20-28(10-8-2)44-30(38)22(5)6/h23-24,27-28H,3,5,7-20H2,1-2,4,6H3,(H,33,39)(H,34,40).
What are the key properties of [8-[[4-[[5-(2-methylprop-2-enoyloxy)-3-oxooctoxy]carbonylamino]cyclohexyl]carbamoyloxy]-6-oxooctan-4-yl] 2-methylprop-2-enoate?
[8-[[4-[[5-(2-methylprop-2-enoyloxy)-3-oxooctoxy]carbonylamino]cyclohexyl]carbamoyloxy]-6-oxooctan-4-yl] 2-methylprop-2-enoate has a molecular weight of 622.76 g/mol, XLogP of 5.02, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[[4-[[5-(2-methylprop-2-enoyloxy)-3-oxooctoxy]carbonylamino]cyclohexyl]carbamoyloxy]-6-oxooctan-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 54016557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).