3-butylheptyl 10-[2-[8-(3-butylheptoxy)-8-oxooctyl]-4-[2-[methyl(propan-2-yl)amino]ethyl]-1,3-dioxolan-2-yl]decanoate

C49H95NO6 — CID 118403733

IUPAC3-butylheptyl 10-[2-[8-(3-butylheptoxy)-8-oxooctyl]-4-[2-[methyl(propan-2-yl)amino]ethyl]-1,3-dioxolan-2-yl]decanoate
SMILESCCCCC(CCCC)CCOC(=O)CCCCCCCCCC1(CCCCCCCC(=O)OCCC(CCCC)CCCC)OCC(CCN(C)C(C)C)O1
InChIInChI=1S/C49H95NO6/c1-8-12-28-44(29-13-9-2)35-40-53-47(51)32-24-20-17-16-18-22-26-37-49(55-42-46(56-49)34-39-50(7)43(5)6)38-27-23-19-21-25-33-48(52)54-41-36-45(30-14-10-3)31-15-11-4/h43-46H,8-42H2,1-7H3
InChIKeyXUULLTGGBHGQPZ-UHFFFAOYSA-N
MW794.30 g/mol
LogP13.93
Rot. Bonds40

About 3-butylheptyl 10-[2-[8-(3-butylheptoxy)-8-oxooctyl]-4-[2-[methyl(propan-2-yl)amino]ethyl]-1,3-dioxolan-2-yl]decanoate

3-butylheptyl 10-[2-[8-(3-butylheptoxy)-8-oxooctyl]-4-[2-[methyl(propan-2-yl)amino]ethyl]-1,3-dioxolan-2-yl]decanoate (PubChem CID 118403733) has the molecular formula C49H95NO6 and a molecular weight of 794.30 g/mol. Its IUPAC name is 3-butylheptyl 10-[2-[8-(3-butylheptoxy)-8-oxooctyl]-4-[2-[methyl(propan-2-yl)amino]ethyl]-1,3-dioxolan-2-yl]decanoate.

Molecular Properties

Compound Name3-butylheptyl 10-[2-[8-(3-butylheptoxy)-8-oxooctyl]-4-[2-[methyl(propan-2-yl)amino]ethyl]-1,3-dioxolan-2-yl]decanoate
PubChem CID118403733
Molecular FormulaC49H95NO6
Molecular Weight794.30 g/mol
Exact Mass793.72
IUPAC Name3-butylheptyl 10-[2-[8-(3-butylheptoxy)-8-oxooctyl]-4-[2-[methyl(propan-2-yl)amino]ethyl]-1,3-dioxolan-2-yl]decanoate
SMILESCCCCC(CCCC)CCOC(=O)CCCCCCCCCC1(CCCCCCCC(=O)OCCC(CCCC)CCCC)OCC(CCN(C)C(C)C)O1
InChIInChI=1S/C49H95NO6/c1-8-12-28-44(29-13-9-2)35-40-53-47(51)32-24-20-17-16-18-22-26-37-49(55-42-46(56-49)34-39-50(7)43(5)6)38-27-23-19-21-25-33-48(52)54-41-36-45(30-14-10-3)31-15-11-4/h43-46H,8-42H2,1-7H3
InChIKeyXUULLTGGBHGQPZ-UHFFFAOYSA-N
XLogP13.93
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.30
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-pentyloctyl 8-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate
CID 130318871
1-O-[3-[methyl(propan-2-yl)amino]propyl] 10-O-(3-pentyloctyl) decanedioate
CID 166970075
bis(3-pentyloctyl) 10-(2-pyrrolidin-1-ylacetyl)oxynonadecanedioate;[9-[4-(diethylamino)butoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-piperidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate
CID 164985881
bis(3-butylheptyl) hexanedioate
CID 170341681
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
8-[4-ethyl-2-(10-pentylpentadecyl)-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate;formic acid;N-methylpropan-2-amine
CID 144641566
8-O-[3-[methyl(propan-2-yl)amino]propyl] 1-O,16-O-bis(3-pentyloctyl) hexadecane-1,8,16-tricarboxylate
CID 129287902
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
10-[4-[2-(dimethylamino)ethyl]-2-[10-(3-methyloctanoyloxy)decyl]-1,3-dioxolan-2-yl]decyl 3-pentylocta-4,5,6,7-tetraenoate
CID 166667839
4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butyl 2-[[2-[4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butoxy]-2-oxoethyl]-methanethioylamino]acetate
CID 169169913

Frequently Asked Questions

What is the IUPAC name of 3-butylheptyl 10-[2-[8-(3-butylheptoxy)-8-oxooctyl]-4-[2-[methyl(propan-2-yl)amino]ethyl]-1,3-dioxolan-2-yl]decanoate?
The IUPAC name of 3-butylheptyl 10-[2-[8-(3-butylheptoxy)-8-oxooctyl]-4-[2-[methyl(propan-2-yl)amino]ethyl]-1,3-dioxolan-2-yl]decanoate (CID 118403733) is 3-butylheptyl 10-[2-[8-(3-butylheptoxy)-8-oxooctyl]-4-[2-[methyl(propan-2-yl)amino]ethyl]-1,3-dioxolan-2-yl]decanoate.
What is the SMILES notation for 3-butylheptyl 10-[2-[8-(3-butylheptoxy)-8-oxooctyl]-4-[2-[methyl(propan-2-yl)amino]ethyl]-1,3-dioxolan-2-yl]decanoate?
The canonical SMILES for 3-butylheptyl 10-[2-[8-(3-butylheptoxy)-8-oxooctyl]-4-[2-[methyl(propan-2-yl)amino]ethyl]-1,3-dioxolan-2-yl]decanoate is CCCCC(CCCC)CCOC(=O)CCCCCCCCCC1(CCCCCCCC(=O)OCCC(CCCC)CCCC)OCC(CCN(C)C(C)C)O1.
What is the InChIKey of 3-butylheptyl 10-[2-[8-(3-butylheptoxy)-8-oxooctyl]-4-[2-[methyl(propan-2-yl)amino]ethyl]-1,3-dioxolan-2-yl]decanoate?
The InChIKey is XUULLTGGBHGQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H95NO6/c1-8-12-28-44(29-13-9-2)35-40-53-47(51)32-24-20-17-16-18-22-26-37-49(55-42-46(56-49)34-39-50(7)43(5)6)38-27-23-19-21-25-33-48(52)54-41-36-45(30-14-10-3)31-15-11-4/h43-46H,8-42H2,1-7H3.
What are the key properties of 3-butylheptyl 10-[2-[8-(3-butylheptoxy)-8-oxooctyl]-4-[2-[methyl(propan-2-yl)amino]ethyl]-1,3-dioxolan-2-yl]decanoate?
3-butylheptyl 10-[2-[8-(3-butylheptoxy)-8-oxooctyl]-4-[2-[methyl(propan-2-yl)amino]ethyl]-1,3-dioxolan-2-yl]decanoate has a molecular weight of 794.30 g/mol, XLogP of 13.93, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylheptyl 10-[2-[8-(3-butylheptoxy)-8-oxooctyl]-4-[2-[methyl(propan-2-yl)amino]ethyl]-1,3-dioxolan-2-yl]decanoate is sourced from PubChem (CID 118403733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).