octyl N-heptan-2-ylcarbamate

C16H33NO2 — CID 91732804

IUPACoctyl N-heptan-2-ylcarbamate
SMILESCCCCCCCCOC(=O)NC(C)CCCCC
InChIInChI=1S/C16H33NO2/c1-4-6-8-9-10-12-14-19-16(18)17-15(3)13-11-7-5-2/h15H,4-14H2,1-3H3,(H,17,18)
InChIKeyRZUPQBHXUGKNQT-UHFFFAOYSA-N
MW271.44 g/mol
LogP5.04
Rot. Bonds12

About octyl N-heptan-2-ylcarbamate

octyl N-heptan-2-ylcarbamate (PubChem CID 91732804) has the molecular formula C16H33NO2 and a molecular weight of 271.44 g/mol. Its IUPAC name is octyl N-heptan-2-ylcarbamate.

Molecular Properties

Compound Nameoctyl N-heptan-2-ylcarbamate
PubChem CID91732804
Molecular FormulaC16H33NO2
Molecular Weight271.44 g/mol
Exact Mass271.25
IUPAC Nameoctyl N-heptan-2-ylcarbamate
SMILESCCCCCCCCOC(=O)NC(C)CCCCC
InChIInChI=1S/C16H33NO2/c1-4-6-8-9-10-12-14-19-16(18)17-15(3)13-11-7-5-2/h15H,4-14H2,1-3H3,(H,17,18)
InChIKeyRZUPQBHXUGKNQT-UHFFFAOYSA-N
XLogP5.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.44
LogP ≤ 55.04
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

Decyloxazolidinone
CID 10220190
Butyl-carbamic acid 12-butylcarbamoyloxy-dodecyl ester
CID 20186976
Butyl-carbamic acid 10-butylcarbamoyloxy-decyl ester
CID 44392437
Butyl-carbamic acid 8-butylcarbamoyloxy-octyl ester
CID 44392426
Butyl-carbamic acid 14-butylcarbamoyloxy-tetradecyl ester
CID 44392446
Butyl-carbamic acid 16-butylcarbamoyloxy-hexadecyl ester
CID 44392449
Butyl-carbamic acid 12-hydroxy-dodecyl ester
CID 44392488
Butyl-carbamic acid 14-hydroxy-tetradecyl ester
CID 44392498
Butyl-carbamic acid 16-hydroxy-hexadecyl ester
CID 44392500
Cyclohexyl-carbamic acid hexyl ester
CID 10998746
1,6-Bis(octoxycarbonylamino)hexane
CID 14793287
Decyl propylcarbamate
CID 362879

Frequently Asked Questions

What is the IUPAC name of octyl N-heptan-2-ylcarbamate?
The IUPAC name of octyl N-heptan-2-ylcarbamate (CID 91732804) is octyl N-heptan-2-ylcarbamate.
What is the SMILES notation for octyl N-heptan-2-ylcarbamate?
The canonical SMILES for octyl N-heptan-2-ylcarbamate is CCCCCCCCOC(=O)NC(C)CCCCC.
What is the InChIKey of octyl N-heptan-2-ylcarbamate?
The InChIKey is RZUPQBHXUGKNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO2/c1-4-6-8-9-10-12-14-19-16(18)17-15(3)13-11-7-5-2/h15H,4-14H2,1-3H3,(H,17,18).
What are the key properties of octyl N-heptan-2-ylcarbamate?
octyl N-heptan-2-ylcarbamate has a molecular weight of 271.44 g/mol, XLogP of 5.04, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl N-heptan-2-ylcarbamate is sourced from PubChem (CID 91732804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).