cyclohexa-1,5-dien-1-ylmethyl N-propylcarbamate;ethane

C13H23NO2 — CID 143853228

IUPACcyclohexa-1,5-dien-1-ylmethyl N-propylcarbamate;ethane
SMILESCC.CCCNC(=O)OCC1=CCCC=C1
InChIInChI=1S/C11H17NO2.C2H6/c1-2-8-12-11(13)14-9-10-6-4-3-5-7-10;1-2/h4,6-7H,2-3,5,8-9H2,1H3,(H,12,13);1-2H3
InChIKeyZJKBDWCQQYKWCG-UHFFFAOYSA-N
MW225.33 g/mol
LogP3.43
Rot. Bonds4

About cyclohexa-1,5-dien-1-ylmethyl N-propylcarbamate;ethane

cyclohexa-1,5-dien-1-ylmethyl N-propylcarbamate;ethane (PubChem CID 143853228) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-ylmethyl N-propylcarbamate;ethane.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-ylmethyl N-propylcarbamate;ethane
PubChem CID143853228
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Namecyclohexa-1,5-dien-1-ylmethyl N-propylcarbamate;ethane
SMILESCC.CCCNC(=O)OCC1=CCCC=C1
InChIInChI=1S/C11H17NO2.C2H6/c1-2-8-12-11(13)14-9-10-6-4-3-5-7-10;1-2/h4,6-7H,2-3,5,8-9H2,1H3,(H,12,13);1-2H3
InChIKeyZJKBDWCQQYKWCG-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-ylmethyl N-propylcarbamate;ethane?
The IUPAC name of cyclohexa-1,5-dien-1-ylmethyl N-propylcarbamate;ethane (CID 143853228) is cyclohexa-1,5-dien-1-ylmethyl N-propylcarbamate;ethane.
What is the SMILES notation for cyclohexa-1,5-dien-1-ylmethyl N-propylcarbamate;ethane?
The canonical SMILES for cyclohexa-1,5-dien-1-ylmethyl N-propylcarbamate;ethane is CC.CCCNC(=O)OCC1=CCCC=C1.
What is the InChIKey of cyclohexa-1,5-dien-1-ylmethyl N-propylcarbamate;ethane?
The InChIKey is ZJKBDWCQQYKWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2.C2H6/c1-2-8-12-11(13)14-9-10-6-4-3-5-7-10;1-2/h4,6-7H,2-3,5,8-9H2,1H3,(H,12,13);1-2H3.
What are the key properties of cyclohexa-1,5-dien-1-ylmethyl N-propylcarbamate;ethane?
cyclohexa-1,5-dien-1-ylmethyl N-propylcarbamate;ethane has a molecular weight of 225.33 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-ylmethyl N-propylcarbamate;ethane is sourced from PubChem (CID 143853228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).