5-ethenyl-4-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]cyclohexa-1,3-dien-1-amine

C18H31NO5 — CID 142875970

IUPAC5-ethenyl-4-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]cyclohexa-1,3-dien-1-amine
SMILESC=CC1CC(N)=CC=C1OCCOCCOCCOCCCOC
InChIInChI=1S/C18H31NO5/c1-3-16-15-17(19)5-6-18(16)24-14-13-23-12-11-22-10-9-21-8-4-7-20-2/h3,5-6,16H,1,4,7-15,19H2,2H3
InChIKeyYCEJAHLICJVJJK-UHFFFAOYSA-N
MW341.45 g/mol
LogP2.02
Rot. Bonds15

About 5-ethenyl-4-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]cyclohexa-1,3-dien-1-amine

5-ethenyl-4-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]cyclohexa-1,3-dien-1-amine (PubChem CID 142875970) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is 5-ethenyl-4-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name5-ethenyl-4-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]cyclohexa-1,3-dien-1-amine
PubChem CID142875970
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Name5-ethenyl-4-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]cyclohexa-1,3-dien-1-amine
SMILESC=CC1CC(N)=CC=C1OCCOCCOCCOCCCOC
InChIInChI=1S/C18H31NO5/c1-3-16-15-17(19)5-6-18(16)24-14-13-23-12-11-22-10-9-21-8-4-7-20-2/h3,5-6,16H,1,4,7-15,19H2,2H3
InChIKeyYCEJAHLICJVJJK-UHFFFAOYSA-N
XLogP2.02
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-4-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]cyclohexa-1,3-dien-1-amine?
The IUPAC name of 5-ethenyl-4-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]cyclohexa-1,3-dien-1-amine (CID 142875970) is 5-ethenyl-4-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 5-ethenyl-4-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 5-ethenyl-4-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]cyclohexa-1,3-dien-1-amine is C=CC1CC(N)=CC=C1OCCOCCOCCOCCCOC.
What is the InChIKey of 5-ethenyl-4-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]cyclohexa-1,3-dien-1-amine?
The InChIKey is YCEJAHLICJVJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO5/c1-3-16-15-17(19)5-6-18(16)24-14-13-23-12-11-22-10-9-21-8-4-7-20-2/h3,5-6,16H,1,4,7-15,19H2,2H3.
What are the key properties of 5-ethenyl-4-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]cyclohexa-1,3-dien-1-amine?
5-ethenyl-4-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]cyclohexa-1,3-dien-1-amine has a molecular weight of 341.45 g/mol, XLogP of 2.02, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-4-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 142875970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).