hexyl N-formylcarbamate

C8H15NO3 — CID 175274354

IUPAChexyl N-formylcarbamate
SMILESCCCCCCOC(=O)NC=O
InChIInChI=1S/C8H15NO3/c1-2-3-4-5-6-12-8(11)9-7-10/h7H,2-6H2,1H3,(H,9,10,11)
InChIKeyPIVKLPYQOZJBDI-UHFFFAOYSA-N
MW173.21 g/mol
LogP1.45
Rot. Bonds6

About hexyl N-formylcarbamate

hexyl N-formylcarbamate (PubChem CID 175274354) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is hexyl N-formylcarbamate.

Molecular Properties

Compound Namehexyl N-formylcarbamate
PubChem CID175274354
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Namehexyl N-formylcarbamate
SMILESCCCCCCOC(=O)NC=O
InChIInChI=1S/C8H15NO3/c1-2-3-4-5-6-12-8(11)9-7-10/h7H,2-6H2,1H3,(H,9,10,11)
InChIKeyPIVKLPYQOZJBDI-UHFFFAOYSA-N
XLogP1.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dodecyl N-[(E)-2-(dodecoxycarbonylamino)ethenyl]carbamate
CID 3033556
henicosyl N-aminocarbamate
CID 174861039
octyl N-aminocarbamate
CID 129323256
pentyl N-(pentoxycarbonylamino)carbamate
CID 71445161
methyl N-hexoxycarbonylcarbamate
CID 153299552
undecyl N-octylcarbamate
CID 168918698
tetradecyl N-(hydroxymethyl)carbamate
CID 71348472
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
dodecoxycarbonylcarbamic acid
CID 19778443
octadecyl N-propylcarbamate
CID 175015942
hexadecyl 2-oxoacetate
CID 18914773

Frequently Asked Questions

What is the IUPAC name of hexyl N-formylcarbamate?
The IUPAC name of hexyl N-formylcarbamate (CID 175274354) is hexyl N-formylcarbamate.
What is the SMILES notation for hexyl N-formylcarbamate?
The canonical SMILES for hexyl N-formylcarbamate is CCCCCCOC(=O)NC=O.
What is the InChIKey of hexyl N-formylcarbamate?
The InChIKey is PIVKLPYQOZJBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-2-3-4-5-6-12-8(11)9-7-10/h7H,2-6H2,1H3,(H,9,10,11).
What are the key properties of hexyl N-formylcarbamate?
hexyl N-formylcarbamate has a molecular weight of 173.21 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl N-formylcarbamate is sourced from PubChem (CID 175274354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).