4,11-dibutyl-25-[3-[methyl(propan-2-yl)amino]propoxymethyl]-1,14-dioxacyclopentatriacontane-2,13-dione

C49H95NO5 — CID 166667892

IUPAC4,11-dibutyl-25-[3-[methyl(propan-2-yl)amino]propoxymethyl]-1,14-dioxacyclopentatriacontane-2,13-dione
SMILESCCCCC1CCCCCCC(CCCC)CC(=O)OCCCCCCCCCCC(COCCCN(C)C(C)C)CCCCCCCCCCOC(=O)C1
InChIInChI=1S/C49H95NO5/c1-6-8-31-45-33-24-20-21-25-34-46(32-9-7-2)42-49(52)55-40-29-23-17-13-11-15-19-27-36-47(43-53-38-30-37-50(5)44(3)4)35-26-18-14-10-12-16-22-28-39-54-48(51)41-45/h44-47H,6-43H2,1-5H3
InChIKeyXGLCUUVUADRXNC-UHFFFAOYSA-N
MW778.30 g/mol
LogP14.20
Rot. Bonds13

About 4,11-dibutyl-25-[3-[methyl(propan-2-yl)amino]propoxymethyl]-1,14-dioxacyclopentatriacontane-2,13-dione

4,11-dibutyl-25-[3-[methyl(propan-2-yl)amino]propoxymethyl]-1,14-dioxacyclopentatriacontane-2,13-dione (PubChem CID 166667892) has the molecular formula C49H95NO5 and a molecular weight of 778.30 g/mol. Its IUPAC name is 4,11-dibutyl-25-[3-[methyl(propan-2-yl)amino]propoxymethyl]-1,14-dioxacyclopentatriacontane-2,13-dione.

Molecular Properties

Compound Name4,11-dibutyl-25-[3-[methyl(propan-2-yl)amino]propoxymethyl]-1,14-dioxacyclopentatriacontane-2,13-dione
PubChem CID166667892
Molecular FormulaC49H95NO5
Molecular Weight778.30 g/mol
Exact Mass777.72
IUPAC Name4,11-dibutyl-25-[3-[methyl(propan-2-yl)amino]propoxymethyl]-1,14-dioxacyclopentatriacontane-2,13-dione
SMILESCCCCC1CCCCCCC(CCCC)CC(=O)OCCCCCCCCCCC(COCCCN(C)C(C)C)CCCCCCCCCCOC(=O)C1
InChIInChI=1S/C49H95NO5/c1-6-8-31-45-33-24-20-21-25-34-46(32-9-7-2)42-49(52)55-40-29-23-17-13-11-15-19-27-36-47(43-53-38-30-37-50(5)44(3)4)35-26-18-14-10-12-16-22-28-39-54-48(51)41-45/h44-47H,6-43H2,1-5H3
InChIKeyXGLCUUVUADRXNC-UHFFFAOYSA-N
XLogP14.20
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.30
LogP ≤ 514.20
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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Related Compounds

4,11-dibutyl-25-[2-(dimethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione
CID 166667941
4,11-dibutyl-25-[2-(diethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione
CID 166667950
N-(4,11-dibutyl-2,13-dioxo-1,14-dioxacyclopentatriacont-25-yl)-3-(dimethylamino)propanamide
CID 166667706
4-pentadecyloxepan-2-one
CID 132822140
3-cyclopentyl-N-methyl-N-propan-2-ylpropan-1-amine
CID 21034246
oxepan-2-one;1-undecoxyundecane
CID 174792419
N-methyl-3-(3-pentoxypropoxy)-N-propan-2-ylpropan-1-amine
CID 163400505
5-buta-1,2,3-trienylidene-18-[3-(diethylamino)propoxy]-4,6-dipentyl-1,9-dioxacyclohexacosane-2,8-dione
CID 167096244
methane;1-(methoxymethoxy)hexane;oxepan-2-one
CID 158905671
(5S)-5-butyloxepan-2-one
CID 100982091
(5R)-5-butyloxepan-2-one
CID 71354172
6-(cyclohexylmethoxy)hexan-2-amine
CID 62382043

Frequently Asked Questions

What is the IUPAC name of 4,11-dibutyl-25-[3-[methyl(propan-2-yl)amino]propoxymethyl]-1,14-dioxacyclopentatriacontane-2,13-dione?
The IUPAC name of 4,11-dibutyl-25-[3-[methyl(propan-2-yl)amino]propoxymethyl]-1,14-dioxacyclopentatriacontane-2,13-dione (CID 166667892) is 4,11-dibutyl-25-[3-[methyl(propan-2-yl)amino]propoxymethyl]-1,14-dioxacyclopentatriacontane-2,13-dione.
What is the SMILES notation for 4,11-dibutyl-25-[3-[methyl(propan-2-yl)amino]propoxymethyl]-1,14-dioxacyclopentatriacontane-2,13-dione?
The canonical SMILES for 4,11-dibutyl-25-[3-[methyl(propan-2-yl)amino]propoxymethyl]-1,14-dioxacyclopentatriacontane-2,13-dione is CCCCC1CCCCCCC(CCCC)CC(=O)OCCCCCCCCCCC(COCCCN(C)C(C)C)CCCCCCCCCCOC(=O)C1.
What is the InChIKey of 4,11-dibutyl-25-[3-[methyl(propan-2-yl)amino]propoxymethyl]-1,14-dioxacyclopentatriacontane-2,13-dione?
The InChIKey is XGLCUUVUADRXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H95NO5/c1-6-8-31-45-33-24-20-21-25-34-46(32-9-7-2)42-49(52)55-40-29-23-17-13-11-15-19-27-36-47(43-53-38-30-37-50(5)44(3)4)35-26-18-14-10-12-16-22-28-39-54-48(51)41-45/h44-47H,6-43H2,1-5H3.
What are the key properties of 4,11-dibutyl-25-[3-[methyl(propan-2-yl)amino]propoxymethyl]-1,14-dioxacyclopentatriacontane-2,13-dione?
4,11-dibutyl-25-[3-[methyl(propan-2-yl)amino]propoxymethyl]-1,14-dioxacyclopentatriacontane-2,13-dione has a molecular weight of 778.30 g/mol, XLogP of 14.20, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dibutyl-25-[3-[methyl(propan-2-yl)amino]propoxymethyl]-1,14-dioxacyclopentatriacontane-2,13-dione is sourced from PubChem (CID 166667892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).