(2,3-dimethylcyclohexyl) N-butylcarbamate

C13H25NO2 — CID 46898982

IUPAC(2,3-dimethylcyclohexyl) N-butylcarbamate
SMILESCCCCNC(=O)OC1CCCC(C)C1C
InChIInChI=1S/C13H25NO2/c1-4-5-9-14-13(15)16-12-8-6-7-10(2)11(12)3/h10-12H,4-9H2,1-3H3,(H,14,15)
InChIKeyNRBLABNDLCTIGX-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.34
Rot. Bonds4

About (2,3-dimethylcyclohexyl) N-butylcarbamate

(2,3-dimethylcyclohexyl) N-butylcarbamate (PubChem CID 46898982) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (2,3-dimethylcyclohexyl) N-butylcarbamate.

Molecular Properties

Compound Name(2,3-dimethylcyclohexyl) N-butylcarbamate
PubChem CID46898982
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(2,3-dimethylcyclohexyl) N-butylcarbamate
SMILESCCCCNC(=O)OC1CCCC(C)C1C
InChIInChI=1S/C13H25NO2/c1-4-5-9-14-13(15)16-12-8-6-7-10(2)11(12)3/h10-12H,4-9H2,1-3H3,(H,14,15)
InChIKeyNRBLABNDLCTIGX-UHFFFAOYSA-N
XLogP3.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.34
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 (2,3-dimethylcyclohexyl) N-butylcarbamate?
The IUPAC name of (2,3-dimethylcyclohexyl) N-butylcarbamate (CID 46898982) is (2,3-dimethylcyclohexyl) N-butylcarbamate.
What is the SMILES notation for (2,3-dimethylcyclohexyl) N-butylcarbamate?
The canonical SMILES for (2,3-dimethylcyclohexyl) N-butylcarbamate is CCCCNC(=O)OC1CCCC(C)C1C.
What is the InChIKey of (2,3-dimethylcyclohexyl) N-butylcarbamate?
The InChIKey is NRBLABNDLCTIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-5-9-14-13(15)16-12-8-6-7-10(2)11(12)3/h10-12H,4-9H2,1-3H3,(H,14,15).
What are the key properties of (2,3-dimethylcyclohexyl) N-butylcarbamate?
(2,3-dimethylcyclohexyl) N-butylcarbamate has a molecular weight of 227.35 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylcyclohexyl) N-butylcarbamate is sourced from PubChem (CID 46898982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).