2-ethylhexyl N-heptan-2-ylcarbamate

C16H33NO2 — CID 91692978

IUPAC2-ethylhexyl N-heptan-2-ylcarbamate
SMILESCCCCCC(C)NC(=O)OCC(CC)CCCC
InChIInChI=1S/C16H33NO2/c1-5-8-10-11-14(4)17-16(18)19-13-15(7-3)12-9-6-2/h14-15H,5-13H2,1-4H3,(H,17,18)
InChIKeyJKNXFYPSRJLSMF-UHFFFAOYSA-N
MW271.44 g/mol
LogP4.90
Rot. Bonds11

About 2-ethylhexyl N-heptan-2-ylcarbamate

2-ethylhexyl N-heptan-2-ylcarbamate (PubChem CID 91692978) has the molecular formula C16H33NO2 and a molecular weight of 271.44 g/mol. Its IUPAC name is 2-ethylhexyl N-heptan-2-ylcarbamate.

Molecular Properties

Compound Name2-ethylhexyl N-heptan-2-ylcarbamate
PubChem CID91692978
Molecular FormulaC16H33NO2
Molecular Weight271.44 g/mol
Exact Mass271.25
IUPAC Name2-ethylhexyl N-heptan-2-ylcarbamate
SMILESCCCCCC(C)NC(=O)OCC(CC)CCCC
InChIInChI=1S/C16H33NO2/c1-5-8-10-11-14(4)17-16(18)19-13-15(7-3)12-9-6-2/h14-15H,5-13H2,1-4H3,(H,17,18)
InChIKeyJKNXFYPSRJLSMF-UHFFFAOYSA-N
XLogP4.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.44
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-cyclohexylbutyl N-cyclohexylcarbamate
CID 22978793
Hexadecyl cyclohexylcarbamate
CID 46229791
Diethylhexyl IPDI
CID 54482767
2-Ethylhexyl (6-isocyanatohexyl)-carbamate
CID 16205032
2-propylpentyl N-cyclohexylcarbamate
CID 57342031
Ethyl (2-ethylhexyl)carbamate
CID 2931191
Carbonic acid, monoamide, N-octadecyl-, hexyl ester
CID 85800424
trans-4-Methylcyclohexyl urethane
CID 57270140
Bis(2-ethylhexyl) hexane-1,6-diylbiscarbamate
CID 20157896
Carbonic acid, monoamide, N-2-ethylhexyl-, hexyl ester
CID 91691330
Carbonic acid, monoamide, N-(2-ethylhexyl)-, octyl ester
CID 91692853
Carbonic acid, monoamide, N-2-ethylhexyl-, decyl ester
CID 91692854

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl N-heptan-2-ylcarbamate?
The IUPAC name of 2-ethylhexyl N-heptan-2-ylcarbamate (CID 91692978) is 2-ethylhexyl N-heptan-2-ylcarbamate.
What is the SMILES notation for 2-ethylhexyl N-heptan-2-ylcarbamate?
The canonical SMILES for 2-ethylhexyl N-heptan-2-ylcarbamate is CCCCCC(C)NC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl N-heptan-2-ylcarbamate?
The InChIKey is JKNXFYPSRJLSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO2/c1-5-8-10-11-14(4)17-16(18)19-13-15(7-3)12-9-6-2/h14-15H,5-13H2,1-4H3,(H,17,18).
What are the key properties of 2-ethylhexyl N-heptan-2-ylcarbamate?
2-ethylhexyl N-heptan-2-ylcarbamate has a molecular weight of 271.44 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl N-heptan-2-ylcarbamate is sourced from PubChem (CID 91692978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).