8-[4-ethyl-2-(10-pentylpentadecyl)-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate;formic acid;N-methylpropan-2-amine

C51H103NO6 — CID 144641566

IUPAC8-[4-ethyl-2-(10-pentylpentadecyl)-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate;formic acid;N-methylpropan-2-amine
SMILESCCCCCC(CCCCC)CCCCCCCCCC1(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)OCC(CC)O1.CNC(C)C.O=CO
InChIInChI=1S/C46H90O4.C4H11N.CH2O2/c1-6-11-24-32-42(33-25-12-7-2)34-28-20-16-15-17-21-29-37-46(49-41-44(10-5)50-46)38-30-22-18-19-23-31-39-48-45(47)40-43(35-26-13-8-3)36-27-14-9-4;1-4(2)5-3;2-1-3/h42-44H,6-41H2,1-5H3;4-5H,1-3H3;1H,(H,2,3)
InChIKeyACNWLBJNSPOZCI-UHFFFAOYSA-N
MW826.39 g/mol
LogP15.55
Rot. Bonds39

About 8-[4-ethyl-2-(10-pentylpentadecyl)-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate;formic acid;N-methylpropan-2-amine

8-[4-ethyl-2-(10-pentylpentadecyl)-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate;formic acid;N-methylpropan-2-amine (PubChem CID 144641566) has the molecular formula C51H103NO6 and a molecular weight of 826.39 g/mol. Its IUPAC name is 8-[4-ethyl-2-(10-pentylpentadecyl)-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate;formic acid;N-methylpropan-2-amine.

Molecular Properties

Compound Name8-[4-ethyl-2-(10-pentylpentadecyl)-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate;formic acid;N-methylpropan-2-amine
PubChem CID144641566
Molecular FormulaC51H103NO6
Molecular Weight826.39 g/mol
Exact Mass825.78
IUPAC Name8-[4-ethyl-2-(10-pentylpentadecyl)-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate;formic acid;N-methylpropan-2-amine
SMILESCCCCCC(CCCCC)CCCCCCCCCC1(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)OCC(CC)O1.CNC(C)C.O=CO
InChIInChI=1S/C46H90O4.C4H11N.CH2O2/c1-6-11-24-32-42(33-25-12-7-2)34-28-20-16-15-17-21-29-37-46(49-41-44(10-5)50-46)38-30-22-18-19-23-31-39-48-45(47)40-43(35-26-13-8-3)36-27-14-9-4;1-4(2)5-3;2-1-3/h42-44H,6-41H2,1-5H3;4-5H,1-3H3;1H,(H,2,3)
InChIKeyACNWLBJNSPOZCI-UHFFFAOYSA-N
XLogP15.55
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.39
LogP ≤ 515.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-[4-[[2-(methylamino)ethylamino]methyl]-2-[8-(3-pentyloctanoyloxy)octyl]-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate
CID 123649068
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
nonyl 3-butyloctadecanoate
CID 175017137
azane;octyl 3-octylundecanoate
CID 175071049
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
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
butyl 3-dodecylheptadecanoate
CID 23148765
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
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
dioctyl 3-ethyltridecanedioate
CID 87117223
formic acid;nonyl 8-[2-acetamidoethyl(8-octylhexadecyl)amino]octanoate
CID 170756926
nonyl 3-methylbutanoate
CID 5463914

Frequently Asked Questions

What is the IUPAC name of 8-[4-ethyl-2-(10-pentylpentadecyl)-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate;formic acid;N-methylpropan-2-amine?
The IUPAC name of 8-[4-ethyl-2-(10-pentylpentadecyl)-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate;formic acid;N-methylpropan-2-amine (CID 144641566) is 8-[4-ethyl-2-(10-pentylpentadecyl)-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate;formic acid;N-methylpropan-2-amine.
What is the SMILES notation for 8-[4-ethyl-2-(10-pentylpentadecyl)-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate;formic acid;N-methylpropan-2-amine?
The canonical SMILES for 8-[4-ethyl-2-(10-pentylpentadecyl)-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate;formic acid;N-methylpropan-2-amine is CCCCCC(CCCCC)CCCCCCCCCC1(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)OCC(CC)O1.CNC(C)C.O=CO.
What is the InChIKey of 8-[4-ethyl-2-(10-pentylpentadecyl)-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate;formic acid;N-methylpropan-2-amine?
The InChIKey is ACNWLBJNSPOZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H90O4.C4H11N.CH2O2/c1-6-11-24-32-42(33-25-12-7-2)34-28-20-16-15-17-21-29-37-46(49-41-44(10-5)50-46)38-30-22-18-19-23-31-39-48-45(47)40-43(35-26-13-8-3)36-27-14-9-4;1-4(2)5-3;2-1-3/h42-44H,6-41H2,1-5H3;4-5H,1-3H3;1H,(H,2,3).
What are the key properties of 8-[4-ethyl-2-(10-pentylpentadecyl)-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate;formic acid;N-methylpropan-2-amine?
8-[4-ethyl-2-(10-pentylpentadecyl)-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate;formic acid;N-methylpropan-2-amine has a molecular weight of 826.39 g/mol, XLogP of 15.55, 39 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-ethyl-2-(10-pentylpentadecyl)-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate;formic acid;N-methylpropan-2-amine is sourced from PubChem (CID 144641566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).