butyl N-[1-(hydroxymethyl)cyclohexyl]carbamate

C12H23NO3 — CID 54039639

IUPACbutyl N-[1-(hydroxymethyl)cyclohexyl]carbamate
SMILESCCCCOC(=O)NC1(CO)CCCCC1
InChIInChI=1S/C12H23NO3/c1-2-3-9-16-11(15)13-12(10-14)7-5-4-6-8-12/h14H,2-10H2,1H3,(H,13,15)
InChIKeyLLKVAIHVQVDFOU-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.21
Rot. Bonds5

About butyl N-[1-(hydroxymethyl)cyclohexyl]carbamate

butyl N-[1-(hydroxymethyl)cyclohexyl]carbamate (PubChem CID 54039639) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is butyl N-[1-(hydroxymethyl)cyclohexyl]carbamate.

Molecular Properties

Compound Namebutyl N-[1-(hydroxymethyl)cyclohexyl]carbamate
PubChem CID54039639
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namebutyl N-[1-(hydroxymethyl)cyclohexyl]carbamate
SMILESCCCCOC(=O)NC1(CO)CCCCC1
InChIInChI=1S/C12H23NO3/c1-2-3-9-16-11(15)13-12(10-14)7-5-4-6-8-12/h14H,2-10H2,1H3,(H,13,15)
InChIKeyLLKVAIHVQVDFOU-UHFFFAOYSA-N
XLogP2.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 butyl N-[1-(hydroxymethyl)cyclohexyl]carbamate?
The IUPAC name of butyl N-[1-(hydroxymethyl)cyclohexyl]carbamate (CID 54039639) is butyl N-[1-(hydroxymethyl)cyclohexyl]carbamate.
What is the SMILES notation for butyl N-[1-(hydroxymethyl)cyclohexyl]carbamate?
The canonical SMILES for butyl N-[1-(hydroxymethyl)cyclohexyl]carbamate is CCCCOC(=O)NC1(CO)CCCCC1.
What is the InChIKey of butyl N-[1-(hydroxymethyl)cyclohexyl]carbamate?
The InChIKey is LLKVAIHVQVDFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-2-3-9-16-11(15)13-12(10-14)7-5-4-6-8-12/h14H,2-10H2,1H3,(H,13,15).
What are the key properties of butyl N-[1-(hydroxymethyl)cyclohexyl]carbamate?
butyl N-[1-(hydroxymethyl)cyclohexyl]carbamate has a molecular weight of 229.32 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[1-(hydroxymethyl)cyclohexyl]carbamate is sourced from PubChem (CID 54039639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).