methyl N-(1-cyclohexa-1,5-dien-1-yl-4-hydroxybutyl)carbamate

C12H19NO3 — CID 123869670

IUPACmethyl N-(1-cyclohexa-1,5-dien-1-yl-4-hydroxybutyl)carbamate
SMILESCOC(=O)NC(CCCO)C1=CCCC=C1
InChIInChI=1S/C12H19NO3/c1-16-12(15)13-11(8-5-9-14)10-6-3-2-4-7-10/h3,6-7,11,14H,2,4-5,8-9H2,1H3,(H,13,15)
InChIKeyKTGRWMBJXAWEFP-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.76
Rot. Bonds5

About methyl N-(1-cyclohexa-1,5-dien-1-yl-4-hydroxybutyl)carbamate

methyl N-(1-cyclohexa-1,5-dien-1-yl-4-hydroxybutyl)carbamate (PubChem CID 123869670) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl N-(1-cyclohexa-1,5-dien-1-yl-4-hydroxybutyl)carbamate.

Molecular Properties

Compound Namemethyl N-(1-cyclohexa-1,5-dien-1-yl-4-hydroxybutyl)carbamate
PubChem CID123869670
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl N-(1-cyclohexa-1,5-dien-1-yl-4-hydroxybutyl)carbamate
SMILESCOC(=O)NC(CCCO)C1=CCCC=C1
InChIInChI=1S/C12H19NO3/c1-16-12(15)13-11(8-5-9-14)10-6-3-2-4-7-10/h3,6-7,11,14H,2,4-5,8-9H2,1H3,(H,13,15)
InChIKeyKTGRWMBJXAWEFP-UHFFFAOYSA-N
XLogP1.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl N-(1-cyclohexa-1,5-dien-1-yl-4-hydroxybutyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-(1-cyclohexa-1,5-dien-1-yl-4-hydroxybutyl)carbamate?
The IUPAC name of methyl N-(1-cyclohexa-1,5-dien-1-yl-4-hydroxybutyl)carbamate (CID 123869670) is methyl N-(1-cyclohexa-1,5-dien-1-yl-4-hydroxybutyl)carbamate.
What is the SMILES notation for methyl N-(1-cyclohexa-1,5-dien-1-yl-4-hydroxybutyl)carbamate?
The canonical SMILES for methyl N-(1-cyclohexa-1,5-dien-1-yl-4-hydroxybutyl)carbamate is COC(=O)NC(CCCO)C1=CCCC=C1.
What is the InChIKey of methyl N-(1-cyclohexa-1,5-dien-1-yl-4-hydroxybutyl)carbamate?
The InChIKey is KTGRWMBJXAWEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-16-12(15)13-11(8-5-9-14)10-6-3-2-4-7-10/h3,6-7,11,14H,2,4-5,8-9H2,1H3,(H,13,15).
What are the key properties of methyl N-(1-cyclohexa-1,5-dien-1-yl-4-hydroxybutyl)carbamate?
methyl N-(1-cyclohexa-1,5-dien-1-yl-4-hydroxybutyl)carbamate has a molecular weight of 225.29 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1-cyclohexa-1,5-dien-1-yl-4-hydroxybutyl)carbamate is sourced from PubChem (CID 123869670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).