heptyl N-(2-ethylhexoxycarbonylimino)carbamate

C17H32N2O4 — CID 140646322

IUPACheptyl N-(2-ethylhexoxycarbonylimino)carbamate
SMILESCCCCCCCOC(=O)N=NC(=O)OCC(CC)CCCC
InChIInChI=1S/C17H32N2O4/c1-4-7-9-10-11-13-22-16(20)18-19-17(21)23-14-15(6-3)12-8-5-2/h15H,4-14H2,1-3H3
InChIKeyLLZJZHURIZQDGB-UHFFFAOYSA-N
MW328.45 g/mol
LogP5.90
Rot. Bonds12

About heptyl N-(2-ethylhexoxycarbonylimino)carbamate

heptyl N-(2-ethylhexoxycarbonylimino)carbamate (PubChem CID 140646322) has the molecular formula C17H32N2O4 and a molecular weight of 328.45 g/mol. Its IUPAC name is heptyl N-(2-ethylhexoxycarbonylimino)carbamate.

Molecular Properties

Compound Nameheptyl N-(2-ethylhexoxycarbonylimino)carbamate
PubChem CID140646322
Molecular FormulaC17H32N2O4
Molecular Weight328.45 g/mol
Exact Mass328.24
IUPAC Nameheptyl N-(2-ethylhexoxycarbonylimino)carbamate
SMILESCCCCCCCOC(=O)N=NC(=O)OCC(CC)CCCC
InChIInChI=1S/C17H32N2O4/c1-4-7-9-10-11-13-22-16(20)18-19-17(21)23-14-15(6-3)12-8-5-2/h15H,4-14H2,1-3H3
InChIKeyLLZJZHURIZQDGB-UHFFFAOYSA-N
XLogP5.90
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octyl N-(2-ethylhexoxycarbonylimino)carbamate
CID 140646226
2-ethylhexyl pentadecyl carbonate
CID 91693131
1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
CID 91707746
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
tripropylsilyl N-(2-ethylhexoxycarbonylimino)carbamate
CID 140646172
1-O-(2-ethylhexyl) 3-O-hexadecyl 2,2-dimethylpropanedioate
CID 91714525
hexyl N-ethoxycarbonyliminocarbamate
CID 140646328
2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate
CID 19881997
2-ethylhexyl prop-2-enoate;hexyl prop-2-enoate
CID 87522127
1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636

Frequently Asked Questions

What is the IUPAC name of heptyl N-(2-ethylhexoxycarbonylimino)carbamate?
The IUPAC name of heptyl N-(2-ethylhexoxycarbonylimino)carbamate (CID 140646322) is heptyl N-(2-ethylhexoxycarbonylimino)carbamate.
What is the SMILES notation for heptyl N-(2-ethylhexoxycarbonylimino)carbamate?
The canonical SMILES for heptyl N-(2-ethylhexoxycarbonylimino)carbamate is CCCCCCCOC(=O)N=NC(=O)OCC(CC)CCCC.
What is the InChIKey of heptyl N-(2-ethylhexoxycarbonylimino)carbamate?
The InChIKey is LLZJZHURIZQDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O4/c1-4-7-9-10-11-13-22-16(20)18-19-17(21)23-14-15(6-3)12-8-5-2/h15H,4-14H2,1-3H3.
What are the key properties of heptyl N-(2-ethylhexoxycarbonylimino)carbamate?
heptyl N-(2-ethylhexoxycarbonylimino)carbamate has a molecular weight of 328.45 g/mol, XLogP of 5.90, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl N-(2-ethylhexoxycarbonylimino)carbamate is sourced from PubChem (CID 140646322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).