N-[3-(4-methylcyclohexa-2,4-dien-1-yl)oxypropyl]propanamide

C13H21NO2 — CID 142103664

IUPACN-[3-(4-methylcyclohexa-2,4-dien-1-yl)oxypropyl]propanamide
SMILESCCC(=O)NCCCOC1C=CC(C)=CC1
InChIInChI=1S/C13H21NO2/c1-3-13(15)14-9-4-10-16-12-7-5-11(2)6-8-12/h5-7,12H,3-4,8-10H2,1-2H3,(H,14,15)
InChIKeyUCLBYKKCALJETF-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.19
Rot. Bonds6

About N-[3-(4-methylcyclohexa-2,4-dien-1-yl)oxypropyl]propanamide

N-[3-(4-methylcyclohexa-2,4-dien-1-yl)oxypropyl]propanamide (PubChem CID 142103664) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is N-[3-(4-methylcyclohexa-2,4-dien-1-yl)oxypropyl]propanamide.

Molecular Properties

Compound NameN-[3-(4-methylcyclohexa-2,4-dien-1-yl)oxypropyl]propanamide
PubChem CID142103664
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC NameN-[3-(4-methylcyclohexa-2,4-dien-1-yl)oxypropyl]propanamide
SMILESCCC(=O)NCCCOC1C=CC(C)=CC1
InChIInChI=1S/C13H21NO2/c1-3-13(15)14-9-4-10-16-12-7-5-11(2)6-8-12/h5-7,12H,3-4,8-10H2,1-2H3,(H,14,15)
InChIKeyUCLBYKKCALJETF-UHFFFAOYSA-N
XLogP2.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[3-(4-methylcyclohexa-2,4-dien-1-yl)oxypropyl]propanamide?
The IUPAC name of N-[3-(4-methylcyclohexa-2,4-dien-1-yl)oxypropyl]propanamide (CID 142103664) is N-[3-(4-methylcyclohexa-2,4-dien-1-yl)oxypropyl]propanamide.
What is the SMILES notation for N-[3-(4-methylcyclohexa-2,4-dien-1-yl)oxypropyl]propanamide?
The canonical SMILES for N-[3-(4-methylcyclohexa-2,4-dien-1-yl)oxypropyl]propanamide is CCC(=O)NCCCOC1C=CC(C)=CC1.
What is the InChIKey of N-[3-(4-methylcyclohexa-2,4-dien-1-yl)oxypropyl]propanamide?
The InChIKey is UCLBYKKCALJETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-3-13(15)14-9-4-10-16-12-7-5-11(2)6-8-12/h5-7,12H,3-4,8-10H2,1-2H3,(H,14,15).
What are the key properties of N-[3-(4-methylcyclohexa-2,4-dien-1-yl)oxypropyl]propanamide?
N-[3-(4-methylcyclohexa-2,4-dien-1-yl)oxypropyl]propanamide has a molecular weight of 223.32 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylcyclohexa-2,4-dien-1-yl)oxypropyl]propanamide is sourced from PubChem (CID 142103664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).