4,6-dibutyl-20-(diethylaminomethyl)-5-propa-1,2-dienylidene-1,9-dioxacyclotriacontane-10,30-dione

C44H79NO4 — CID 167096314

IUPAC4,6-dibutyl-20-(diethylaminomethyl)-5-propa-1,2-dienylidene-1,9-dioxacyclotriacontane-10,30-dione
SMILESC=C=C=C1C(CCCC)CCOC(=O)CCCCCCCCCC(CN(CC)CC)CCCCCCCCCC(=O)OCCC1CCCC
InChIInChI=1S/C44H79NO4/c1-6-11-30-40-34-36-48-43(46)32-25-21-17-13-15-19-23-28-39(38-45(9-4)10-5)29-24-20-16-14-18-22-26-33-44(47)49-37-35-41(31-12-7-2)42(40)27-8-3/h39-41H,3,6-7,9-26,28-38H2,1-2,4-5H3
InChIKeyUBRPAINGYWWHMD-UHFFFAOYSA-N
MW686.12 g/mol
LogP12.33
Rot. Bonds10

About 4,6-dibutyl-20-(diethylaminomethyl)-5-propa-1,2-dienylidene-1,9-dioxacyclotriacontane-10,30-dione

4,6-dibutyl-20-(diethylaminomethyl)-5-propa-1,2-dienylidene-1,9-dioxacyclotriacontane-10,30-dione (PubChem CID 167096314) has the molecular formula C44H79NO4 and a molecular weight of 686.12 g/mol. Its IUPAC name is 4,6-dibutyl-20-(diethylaminomethyl)-5-propa-1,2-dienylidene-1,9-dioxacyclotriacontane-10,30-dione.

Molecular Properties

Compound Name4,6-dibutyl-20-(diethylaminomethyl)-5-propa-1,2-dienylidene-1,9-dioxacyclotriacontane-10,30-dione
PubChem CID167096314
Molecular FormulaC44H79NO4
Molecular Weight686.12 g/mol
Exact Mass685.60
IUPAC Name4,6-dibutyl-20-(diethylaminomethyl)-5-propa-1,2-dienylidene-1,9-dioxacyclotriacontane-10,30-dione
SMILESC=C=C=C1C(CCCC)CCOC(=O)CCCCCCCCCC(CN(CC)CC)CCCCCCCCCC(=O)OCCC1CCCC
InChIInChI=1S/C44H79NO4/c1-6-11-30-40-34-36-48-43(46)32-25-21-17-13-15-19-23-28-39(38-45(9-4)10-5)29-24-20-16-14-18-22-26-33-44(47)49-37-35-41(31-12-7-2)42(40)27-8-3/h39-41H,3,6-7,9-26,28-38H2,1-2,4-5H3
InChIKeyUBRPAINGYWWHMD-UHFFFAOYSA-N
XLogP12.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.12
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-dibutyl-20-(diethylaminomethyl)-5-propa-1,2-dienylidene-1,9-dioxacyclotriacontane-10,30-dione?
The IUPAC name of 4,6-dibutyl-20-(diethylaminomethyl)-5-propa-1,2-dienylidene-1,9-dioxacyclotriacontane-10,30-dione (CID 167096314) is 4,6-dibutyl-20-(diethylaminomethyl)-5-propa-1,2-dienylidene-1,9-dioxacyclotriacontane-10,30-dione.
What is the SMILES notation for 4,6-dibutyl-20-(diethylaminomethyl)-5-propa-1,2-dienylidene-1,9-dioxacyclotriacontane-10,30-dione?
The canonical SMILES for 4,6-dibutyl-20-(diethylaminomethyl)-5-propa-1,2-dienylidene-1,9-dioxacyclotriacontane-10,30-dione is C=C=C=C1C(CCCC)CCOC(=O)CCCCCCCCCC(CN(CC)CC)CCCCCCCCCC(=O)OCCC1CCCC.
What is the InChIKey of 4,6-dibutyl-20-(diethylaminomethyl)-5-propa-1,2-dienylidene-1,9-dioxacyclotriacontane-10,30-dione?
The InChIKey is UBRPAINGYWWHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H79NO4/c1-6-11-30-40-34-36-48-43(46)32-25-21-17-13-15-19-23-28-39(38-45(9-4)10-5)29-24-20-16-14-18-22-26-33-44(47)49-37-35-41(31-12-7-2)42(40)27-8-3/h39-41H,3,6-7,9-26,28-38H2,1-2,4-5H3.
What are the key properties of 4,6-dibutyl-20-(diethylaminomethyl)-5-propa-1,2-dienylidene-1,9-dioxacyclotriacontane-10,30-dione?
4,6-dibutyl-20-(diethylaminomethyl)-5-propa-1,2-dienylidene-1,9-dioxacyclotriacontane-10,30-dione has a molecular weight of 686.12 g/mol, XLogP of 12.33, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibutyl-20-(diethylaminomethyl)-5-propa-1,2-dienylidene-1,9-dioxacyclotriacontane-10,30-dione is sourced from PubChem (CID 167096314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).