hexyl N-(2-ethylhexyl)carbamate

C15H31NO2 — CID 91691330

IUPAChexyl N-(2-ethylhexyl)carbamate
SMILESCCCCCCOC(=O)NCC(CC)CCCC
InChIInChI=1S/C15H31NO2/c1-4-7-9-10-12-18-15(17)16-13-14(6-3)11-8-5-2/h14H,4-13H2,1-3H3,(H,16,17)
InChIKeyVQSCKZPLAJIHAS-UHFFFAOYSA-N
MW257.42 g/mol
LogP4.51
Rot. Bonds11

About hexyl N-(2-ethylhexyl)carbamate

hexyl N-(2-ethylhexyl)carbamate (PubChem CID 91691330) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is hexyl N-(2-ethylhexyl)carbamate.

Molecular Properties

Compound Namehexyl N-(2-ethylhexyl)carbamate
PubChem CID91691330
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Namehexyl N-(2-ethylhexyl)carbamate
SMILESCCCCCCOC(=O)NCC(CC)CCCC
InChIInChI=1S/C15H31NO2/c1-4-7-9-10-12-18-15(17)16-13-14(6-3)11-8-5-2/h14H,4-13H2,1-3H3,(H,16,17)
InChIKeyVQSCKZPLAJIHAS-UHFFFAOYSA-N
XLogP4.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 54.51
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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Frequently Asked Questions

What is the IUPAC name of hexyl N-(2-ethylhexyl)carbamate?
The IUPAC name of hexyl N-(2-ethylhexyl)carbamate (CID 91691330) is hexyl N-(2-ethylhexyl)carbamate.
What is the SMILES notation for hexyl N-(2-ethylhexyl)carbamate?
The canonical SMILES for hexyl N-(2-ethylhexyl)carbamate is CCCCCCOC(=O)NCC(CC)CCCC.
What is the InChIKey of hexyl N-(2-ethylhexyl)carbamate?
The InChIKey is VQSCKZPLAJIHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2/c1-4-7-9-10-12-18-15(17)16-13-14(6-3)11-8-5-2/h14H,4-13H2,1-3H3,(H,16,17).
What are the key properties of hexyl N-(2-ethylhexyl)carbamate?
hexyl N-(2-ethylhexyl)carbamate has a molecular weight of 257.42 g/mol, XLogP of 4.51, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl N-(2-ethylhexyl)carbamate is sourced from PubChem (CID 91691330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).