5-buta-1,2,3-trienylidene-18-[3-(diethylamino)propoxy]-4,6-dipentyl-1,9-dioxacyclohexacosane-2,8-dione

C45H79NO5 — CID 167096244

IUPAC5-buta-1,2,3-trienylidene-18-[3-(diethylamino)propoxy]-4,6-dipentyl-1,9-dioxacyclohexacosane-2,8-dione
SMILESC=C=C=C=C1C(CCCCC)CC(=O)OCCCCCCCCC(OCCCN(CC)CC)CCCCCCCCOC(=O)CC1CCCCC
InChIInChI=1S/C45H79NO5/c1-6-11-22-29-40-38-44(47)50-35-26-20-16-14-18-24-31-42(49-37-28-34-46(9-4)10-5)32-25-19-15-17-21-27-36-51-45(48)39-41(30-23-12-7-2)43(40)33-13-8-3/h40-42H,3,6-7,9-12,14-32,34-39H2,1-2,4-5H3
InChIKeyLGTFBEGGCFVJJB-UHFFFAOYSA-N
MW714.13 g/mol
LogP11.86
Rot. Bonds15

About 5-buta-1,2,3-trienylidene-18-[3-(diethylamino)propoxy]-4,6-dipentyl-1,9-dioxacyclohexacosane-2,8-dione

5-buta-1,2,3-trienylidene-18-[3-(diethylamino)propoxy]-4,6-dipentyl-1,9-dioxacyclohexacosane-2,8-dione (PubChem CID 167096244) has the molecular formula C45H79NO5 and a molecular weight of 714.13 g/mol. Its IUPAC name is 5-buta-1,2,3-trienylidene-18-[3-(diethylamino)propoxy]-4,6-dipentyl-1,9-dioxacyclohexacosane-2,8-dione.

Molecular Properties

Compound Name5-buta-1,2,3-trienylidene-18-[3-(diethylamino)propoxy]-4,6-dipentyl-1,9-dioxacyclohexacosane-2,8-dione
PubChem CID167096244
Molecular FormulaC45H79NO5
Molecular Weight714.13 g/mol
Exact Mass713.60
IUPAC Name5-buta-1,2,3-trienylidene-18-[3-(diethylamino)propoxy]-4,6-dipentyl-1,9-dioxacyclohexacosane-2,8-dione
SMILESC=C=C=C=C1C(CCCCC)CC(=O)OCCCCCCCCC(OCCCN(CC)CC)CCCCCCCCOC(=O)CC1CCCCC
InChIInChI=1S/C45H79NO5/c1-6-11-22-29-40-38-44(47)50-35-26-20-16-14-18-24-31-42(49-37-28-34-46(9-4)10-5)32-25-19-15-17-21-27-36-51-45(48)39-41(30-23-12-7-2)43(40)33-13-8-3/h40-42H,3,6-7,9-12,14-32,34-39H2,1-2,4-5H3
InChIKeyLGTFBEGGCFVJJB-UHFFFAOYSA-N
XLogP11.86
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.13
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-buta-1,2,3-trienylidene-18-[3-(diethylamino)propoxy]-4,6-dipentyl-1,9-dioxacyclohexacosane-2,8-dione?
The IUPAC name of 5-buta-1,2,3-trienylidene-18-[3-(diethylamino)propoxy]-4,6-dipentyl-1,9-dioxacyclohexacosane-2,8-dione (CID 167096244) is 5-buta-1,2,3-trienylidene-18-[3-(diethylamino)propoxy]-4,6-dipentyl-1,9-dioxacyclohexacosane-2,8-dione.
What is the SMILES notation for 5-buta-1,2,3-trienylidene-18-[3-(diethylamino)propoxy]-4,6-dipentyl-1,9-dioxacyclohexacosane-2,8-dione?
The canonical SMILES for 5-buta-1,2,3-trienylidene-18-[3-(diethylamino)propoxy]-4,6-dipentyl-1,9-dioxacyclohexacosane-2,8-dione is C=C=C=C=C1C(CCCCC)CC(=O)OCCCCCCCCC(OCCCN(CC)CC)CCCCCCCCOC(=O)CC1CCCCC.
What is the InChIKey of 5-buta-1,2,3-trienylidene-18-[3-(diethylamino)propoxy]-4,6-dipentyl-1,9-dioxacyclohexacosane-2,8-dione?
The InChIKey is LGTFBEGGCFVJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H79NO5/c1-6-11-22-29-40-38-44(47)50-35-26-20-16-14-18-24-31-42(49-37-28-34-46(9-4)10-5)32-25-19-15-17-21-27-36-51-45(48)39-41(30-23-12-7-2)43(40)33-13-8-3/h40-42H,3,6-7,9-12,14-32,34-39H2,1-2,4-5H3.
What are the key properties of 5-buta-1,2,3-trienylidene-18-[3-(diethylamino)propoxy]-4,6-dipentyl-1,9-dioxacyclohexacosane-2,8-dione?
5-buta-1,2,3-trienylidene-18-[3-(diethylamino)propoxy]-4,6-dipentyl-1,9-dioxacyclohexacosane-2,8-dione has a molecular weight of 714.13 g/mol, XLogP of 11.86, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-buta-1,2,3-trienylidene-18-[3-(diethylamino)propoxy]-4,6-dipentyl-1,9-dioxacyclohexacosane-2,8-dione is sourced from PubChem (CID 167096244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).