methyl N-[[5-(1-ethylperoxyprop-2-enoxy)-1,3,3-trimethylcyclohexyl]methyl]carbamate

C17H31NO5 — CID 130210916

IUPACmethyl N-[[5-(1-ethylperoxyprop-2-enoxy)-1,3,3-trimethylcyclohexyl]methyl]carbamate
SMILESC=CC(OOCC)OC1CC(C)(C)CC(C)(CNC(=O)OC)C1
InChIInChI=1S/C17H31NO5/c1-7-14(23-21-8-2)22-13-9-16(3,4)11-17(5,10-13)12-18-15(19)20-6/h7,13-14H,1,8-12H2,2-6H3,(H,18,19)
InChIKeyKJXGCFVAUDVSDW-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.42
Rot. Bonds8

About methyl N-[[5-(1-ethylperoxyprop-2-enoxy)-1,3,3-trimethylcyclohexyl]methyl]carbamate

methyl N-[[5-(1-ethylperoxyprop-2-enoxy)-1,3,3-trimethylcyclohexyl]methyl]carbamate (PubChem CID 130210916) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is methyl N-[[5-(1-ethylperoxyprop-2-enoxy)-1,3,3-trimethylcyclohexyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[5-(1-ethylperoxyprop-2-enoxy)-1,3,3-trimethylcyclohexyl]methyl]carbamate
PubChem CID130210916
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Namemethyl N-[[5-(1-ethylperoxyprop-2-enoxy)-1,3,3-trimethylcyclohexyl]methyl]carbamate
SMILESC=CC(OOCC)OC1CC(C)(C)CC(C)(CNC(=O)OC)C1
InChIInChI=1S/C17H31NO5/c1-7-14(23-21-8-2)22-13-9-16(3,4)11-17(5,10-13)12-18-15(19)20-6/h7,13-14H,1,8-12H2,2-6H3,(H,18,19)
InChIKeyKJXGCFVAUDVSDW-UHFFFAOYSA-N
XLogP3.42
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

butyl N-[(5-butoxy-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 142770238
methyl N-[[5-[2-(methoxycarbonylamino)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methyl]carbamate
CID 118911971
1-O'-[2-[[5-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl] 1-O-ethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 134240411
[3,3,5-trimethyl-5-[(2-methylbutanoylamino)methyl]cyclohexyl] cyanate
CID 130180236
(5-amino-1,3,3-trimethylcyclohexyl)methylcarbamic acid
CID 70316009
2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 122658963
[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 154014296
hexadecyl-[2-[2-[[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]ethyl]-dimethylazanium
CID 170651561
2-[(5-formamido-1,3,3-trimethylcyclohexyl)methylcarbamoyloxy]ethyl prop-2-enoate
CID 156874790
2-[[3-[[2-[[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate
CID 90148329
2-[[1,3,3-trimethyl-5-(1-prop-2-enoyloxypropan-2-yloxyamino)cyclohexyl]methylcarbamoyloxy]propyl prop-2-enoate
CID 122597542
1-O-ethyl 1-O'-[2-(methoxycarbonylamino)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate
CID 134240325

Frequently Asked Questions

What is the IUPAC name of methyl N-[[5-(1-ethylperoxyprop-2-enoxy)-1,3,3-trimethylcyclohexyl]methyl]carbamate?
The IUPAC name of methyl N-[[5-(1-ethylperoxyprop-2-enoxy)-1,3,3-trimethylcyclohexyl]methyl]carbamate (CID 130210916) is methyl N-[[5-(1-ethylperoxyprop-2-enoxy)-1,3,3-trimethylcyclohexyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[5-(1-ethylperoxyprop-2-enoxy)-1,3,3-trimethylcyclohexyl]methyl]carbamate?
The canonical SMILES for methyl N-[[5-(1-ethylperoxyprop-2-enoxy)-1,3,3-trimethylcyclohexyl]methyl]carbamate is C=CC(OOCC)OC1CC(C)(C)CC(C)(CNC(=O)OC)C1.
What is the InChIKey of methyl N-[[5-(1-ethylperoxyprop-2-enoxy)-1,3,3-trimethylcyclohexyl]methyl]carbamate?
The InChIKey is KJXGCFVAUDVSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO5/c1-7-14(23-21-8-2)22-13-9-16(3,4)11-17(5,10-13)12-18-15(19)20-6/h7,13-14H,1,8-12H2,2-6H3,(H,18,19).
What are the key properties of methyl N-[[5-(1-ethylperoxyprop-2-enoxy)-1,3,3-trimethylcyclohexyl]methyl]carbamate?
methyl N-[[5-(1-ethylperoxyprop-2-enoxy)-1,3,3-trimethylcyclohexyl]methyl]carbamate has a molecular weight of 329.44 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[5-(1-ethylperoxyprop-2-enoxy)-1,3,3-trimethylcyclohexyl]methyl]carbamate is sourced from PubChem (CID 130210916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).