3-ethylpentan-3-yl (NE)-N-(3-ethylpentan-3-yloxycarbonylimino)carbamate

C16H30N2O4 — CID 53343094

IUPAC3-ethylpentan-3-yl (NE)-N-(3-ethylpentan-3-yloxycarbonylimino)carbamate
SMILESCCC(CC)(CC)OC(=O)/N=N/C(=O)OC(CC)(CC)CC
InChIInChI=1S/C16H30N2O4/c1-7-15(8-2,9-3)21-13(19)17-18-14(20)22-16(10-4,11-5)12-6/h7-12H2,1-6H3/b18-17+
InChIKeyCYAMDVYUCGNYTB-ISLYRVAYSA-N
MW314.43 g/mol
LogP5.65
Rot. Bonds8

About 3-ethylpentan-3-yl (NE)-N-(3-ethylpentan-3-yloxycarbonylimino)carbamate

3-ethylpentan-3-yl (NE)-N-(3-ethylpentan-3-yloxycarbonylimino)carbamate (PubChem CID 53343094) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-ethylpentan-3-yl (NE)-N-(3-ethylpentan-3-yloxycarbonylimino)carbamate.

Molecular Properties

Compound Name3-ethylpentan-3-yl (NE)-N-(3-ethylpentan-3-yloxycarbonylimino)carbamate
PubChem CID53343094
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Name3-ethylpentan-3-yl (NE)-N-(3-ethylpentan-3-yloxycarbonylimino)carbamate
SMILESCCC(CC)(CC)OC(=O)/N=N/C(=O)OC(CC)(CC)CC
InChIInChI=1S/C16H30N2O4/c1-7-15(8-2,9-3)21-13(19)17-18-14(20)22-16(10-4,11-5)12-6/h7-12H2,1-6H3/b18-17+
InChIKeyCYAMDVYUCGNYTB-ISLYRVAYSA-N
XLogP5.65
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.43
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-ethylpentan-3-yl 2-chloro-2-oxoacetate
CID 129294112
[3,6-diethyl-6-(3-sulfanylpropanoyloxy)octan-3-yl] 3-sulfanylpropanoate
CID 59440749
3-ethylpentan-3-yl propan-2-yl carbonate
CID 173147258
3-ethylpentan-3-yl 2-fluoroprop-2-enoate
CID 122693494
ethyl (NE)-N-ethoxycarbonyliminocarbamate
CID 5462977
3-ethylpentan-3-yl 4,4-dimethylhexanoate
CID 88590012
3-ethylpentan-3-yl 4,4-dimethyl-2-methylidenepentanoate
CID 130227839
[3,6-diethyl-6-(2-methylsulfanylacetyl)oxyoctan-3-yl] 3-methylsulfanylpropanoate
CID 59440711
tert-butyl N-pentan-3-ylidenecarbamate
CID 123157234
ethyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate
CID 11831594
ethyl 3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate
CID 73121178
2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 132932452

Frequently Asked Questions

What is the IUPAC name of 3-ethylpentan-3-yl (NE)-N-(3-ethylpentan-3-yloxycarbonylimino)carbamate?
The IUPAC name of 3-ethylpentan-3-yl (NE)-N-(3-ethylpentan-3-yloxycarbonylimino)carbamate (CID 53343094) is 3-ethylpentan-3-yl (NE)-N-(3-ethylpentan-3-yloxycarbonylimino)carbamate.
What is the SMILES notation for 3-ethylpentan-3-yl (NE)-N-(3-ethylpentan-3-yloxycarbonylimino)carbamate?
The canonical SMILES for 3-ethylpentan-3-yl (NE)-N-(3-ethylpentan-3-yloxycarbonylimino)carbamate is CCC(CC)(CC)OC(=O)/N=N/C(=O)OC(CC)(CC)CC.
What is the InChIKey of 3-ethylpentan-3-yl (NE)-N-(3-ethylpentan-3-yloxycarbonylimino)carbamate?
The InChIKey is CYAMDVYUCGNYTB-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-7-15(8-2,9-3)21-13(19)17-18-14(20)22-16(10-4,11-5)12-6/h7-12H2,1-6H3/b18-17+.
What are the key properties of 3-ethylpentan-3-yl (NE)-N-(3-ethylpentan-3-yloxycarbonylimino)carbamate?
3-ethylpentan-3-yl (NE)-N-(3-ethylpentan-3-yloxycarbonylimino)carbamate has a molecular weight of 314.43 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpentan-3-yl (NE)-N-(3-ethylpentan-3-yloxycarbonylimino)carbamate is sourced from PubChem (CID 53343094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).