3-methoxypropyl N-(4-methylcyclohexa-1,5-dien-1-yl)carbamate

C12H19NO3 — CID 70314705

IUPAC3-methoxypropyl N-(4-methylcyclohexa-1,5-dien-1-yl)carbamate
SMILESCOCCCOC(=O)NC1=CCC(C)C=C1
InChIInChI=1S/C12H19NO3/c1-10-4-6-11(7-5-10)13-12(14)16-9-3-8-15-2/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,13,14)
InChIKeyCFJLSCXLENIKAY-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.23
Rot. Bonds5

About 3-methoxypropyl N-(4-methylcyclohexa-1,5-dien-1-yl)carbamate

3-methoxypropyl N-(4-methylcyclohexa-1,5-dien-1-yl)carbamate (PubChem CID 70314705) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-methoxypropyl N-(4-methylcyclohexa-1,5-dien-1-yl)carbamate.

Molecular Properties

Compound Name3-methoxypropyl N-(4-methylcyclohexa-1,5-dien-1-yl)carbamate
PubChem CID70314705
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-methoxypropyl N-(4-methylcyclohexa-1,5-dien-1-yl)carbamate
SMILESCOCCCOC(=O)NC1=CCC(C)C=C1
InChIInChI=1S/C12H19NO3/c1-10-4-6-11(7-5-10)13-12(14)16-9-3-8-15-2/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,13,14)
InChIKeyCFJLSCXLENIKAY-UHFFFAOYSA-N
XLogP2.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.23
H-Bond Donors ≤ 51
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 3-methoxypropyl N-(4-methylcyclohexa-1,5-dien-1-yl)carbamate?
The IUPAC name of 3-methoxypropyl N-(4-methylcyclohexa-1,5-dien-1-yl)carbamate (CID 70314705) is 3-methoxypropyl N-(4-methylcyclohexa-1,5-dien-1-yl)carbamate.
What is the SMILES notation for 3-methoxypropyl N-(4-methylcyclohexa-1,5-dien-1-yl)carbamate?
The canonical SMILES for 3-methoxypropyl N-(4-methylcyclohexa-1,5-dien-1-yl)carbamate is COCCCOC(=O)NC1=CCC(C)C=C1.
What is the InChIKey of 3-methoxypropyl N-(4-methylcyclohexa-1,5-dien-1-yl)carbamate?
The InChIKey is CFJLSCXLENIKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-10-4-6-11(7-5-10)13-12(14)16-9-3-8-15-2/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,13,14).
What are the key properties of 3-methoxypropyl N-(4-methylcyclohexa-1,5-dien-1-yl)carbamate?
3-methoxypropyl N-(4-methylcyclohexa-1,5-dien-1-yl)carbamate has a molecular weight of 225.29 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl N-(4-methylcyclohexa-1,5-dien-1-yl)carbamate is sourced from PubChem (CID 70314705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).