cyclohexa-1,5-dien-1-ylmethyl N-(3-methylbutyl)carbamate

C13H21NO2 — CID 144965250

IUPACcyclohexa-1,5-dien-1-ylmethyl N-(3-methylbutyl)carbamate
SMILESCC(C)CCNC(=O)OCC1=CCCC=C1
InChIInChI=1S/C13H21NO2/c1-11(2)8-9-14-13(15)16-10-12-6-4-3-5-7-12/h4,6-7,11H,3,5,8-10H2,1-2H3,(H,14,15)
InChIKeyOXULGOONOOKKQR-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.04
Rot. Bonds5

About cyclohexa-1,5-dien-1-ylmethyl N-(3-methylbutyl)carbamate

cyclohexa-1,5-dien-1-ylmethyl N-(3-methylbutyl)carbamate (PubChem CID 144965250) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-ylmethyl N-(3-methylbutyl)carbamate.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-ylmethyl N-(3-methylbutyl)carbamate
PubChem CID144965250
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Namecyclohexa-1,5-dien-1-ylmethyl N-(3-methylbutyl)carbamate
SMILESCC(C)CCNC(=O)OCC1=CCCC=C1
InChIInChI=1S/C13H21NO2/c1-11(2)8-9-14-13(15)16-10-12-6-4-3-5-7-12/h4,6-7,11H,3,5,8-10H2,1-2H3,(H,14,15)
InChIKeyOXULGOONOOKKQR-UHFFFAOYSA-N
XLogP3.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.04
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-(3-methylbutyl)carbamate?
The IUPAC name of cyclohexa-1,5-dien-1-ylmethyl N-(3-methylbutyl)carbamate (CID 144965250) is cyclohexa-1,5-dien-1-ylmethyl N-(3-methylbutyl)carbamate.
What is the SMILES notation for cyclohexa-1,5-dien-1-ylmethyl N-(3-methylbutyl)carbamate?
The canonical SMILES for cyclohexa-1,5-dien-1-ylmethyl N-(3-methylbutyl)carbamate is CC(C)CCNC(=O)OCC1=CCCC=C1.
What is the InChIKey of cyclohexa-1,5-dien-1-ylmethyl N-(3-methylbutyl)carbamate?
The InChIKey is OXULGOONOOKKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-11(2)8-9-14-13(15)16-10-12-6-4-3-5-7-12/h4,6-7,11H,3,5,8-10H2,1-2H3,(H,14,15).
What are the key properties of cyclohexa-1,5-dien-1-ylmethyl N-(3-methylbutyl)carbamate?
cyclohexa-1,5-dien-1-ylmethyl N-(3-methylbutyl)carbamate has a molecular weight of 223.32 g/mol, XLogP of 3.04, 5 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-(3-methylbutyl)carbamate is sourced from PubChem (CID 144965250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).