(1-ethylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate

C13H23NO2 — CID 173442023

IUPAC(1-ethylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate
SMILESCCC1(COC(=O)NC(C)C)CC=CCC1
InChIInChI=1S/C13H23NO2/c1-4-13(8-6-5-7-9-13)10-16-12(15)14-11(2)3/h5-6,11H,4,7-10H2,1-3H3,(H,14,15)
InChIKeyUGASGKQPSHNPOJ-UHFFFAOYSA-N
MW225.33 g/mol
LogP3.26
Rot. Bonds4

About (1-ethylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate

(1-ethylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate (PubChem CID 173442023) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (1-ethylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name(1-ethylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate
PubChem CID173442023
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(1-ethylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate
SMILESCCC1(COC(=O)NC(C)C)CC=CCC1
InChIInChI=1S/C13H23NO2/c1-4-13(8-6-5-7-9-13)10-16-12(15)14-11(2)3/h5-6,11H,4,7-10H2,1-3H3,(H,14,15)
InChIKeyUGASGKQPSHNPOJ-UHFFFAOYSA-N
XLogP3.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate?
The IUPAC name of (1-ethylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate (CID 173442023) is (1-ethylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate.
What is the SMILES notation for (1-ethylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate?
The canonical SMILES for (1-ethylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate is CCC1(COC(=O)NC(C)C)CC=CCC1.
What is the InChIKey of (1-ethylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate?
The InChIKey is UGASGKQPSHNPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-13(8-6-5-7-9-13)10-16-12(15)14-11(2)3/h5-6,11H,4,7-10H2,1-3H3,(H,14,15).
What are the key properties of (1-ethylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate?
(1-ethylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate has a molecular weight of 225.33 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate is sourced from PubChem (CID 173442023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).