1-O-[3-[methyl(propan-2-yl)amino]propyl] 10-O-(3-pentyloctyl) decanedioate

C30H59NO4 — CID 166970075

IUPAC1-O-[3-[methyl(propan-2-yl)amino]propyl] 10-O-(3-pentyloctyl) decanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCCC(=O)OCCCN(C)C(C)C
InChIInChI=1S/C30H59NO4/c1-6-8-14-19-28(20-15-9-7-2)23-26-35-30(33)22-17-13-11-10-12-16-21-29(32)34-25-18-24-31(5)27(3)4/h27-28H,6-26H2,1-5H3
InChIKeyBANKGWVGQZUBIZ-UHFFFAOYSA-N
MW497.81 g/mol
LogP8.09
Rot. Bonds25

About 1-O-[3-[methyl(propan-2-yl)amino]propyl] 10-O-(3-pentyloctyl) decanedioate

1-O-[3-[methyl(propan-2-yl)amino]propyl] 10-O-(3-pentyloctyl) decanedioate (PubChem CID 166970075) has the molecular formula C30H59NO4 and a molecular weight of 497.81 g/mol. Its IUPAC name is 1-O-[3-[methyl(propan-2-yl)amino]propyl] 10-O-(3-pentyloctyl) decanedioate.

Molecular Properties

Compound Name1-O-[3-[methyl(propan-2-yl)amino]propyl] 10-O-(3-pentyloctyl) decanedioate
PubChem CID166970075
Molecular FormulaC30H59NO4
Molecular Weight497.81 g/mol
Exact Mass497.44
IUPAC Name1-O-[3-[methyl(propan-2-yl)amino]propyl] 10-O-(3-pentyloctyl) decanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCCC(=O)OCCCN(C)C(C)C
InChIInChI=1S/C30H59NO4/c1-6-8-14-19-28(20-15-9-7-2)23-26-35-30(33)22-17-13-11-10-12-16-21-29(32)34-25-18-24-31(5)27(3)4/h27-28H,6-26H2,1-5H3
InChIKeyBANKGWVGQZUBIZ-UHFFFAOYSA-N
XLogP8.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.81
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-[3-[methyl(propan-2-yl)amino]propyl] 10-O-(3-pentyloctyl) decanedioate with MolForge

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Related Compounds

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
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
bis(3-pentyloctyl) 6-oxohexadecanedioate
CID 168798921
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276
1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
CID 91729098
3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate
CID 177226782
3-heptyldecyl 8-aminooctanoate
CID 169107618
bis(3-pentyloctyl) 9-[[ethyl(methyl)amino]methyl]nonadecanedioate
CID 118403768

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-[methyl(propan-2-yl)amino]propyl] 10-O-(3-pentyloctyl) decanedioate?
The IUPAC name of 1-O-[3-[methyl(propan-2-yl)amino]propyl] 10-O-(3-pentyloctyl) decanedioate (CID 166970075) is 1-O-[3-[methyl(propan-2-yl)amino]propyl] 10-O-(3-pentyloctyl) decanedioate.
What is the SMILES notation for 1-O-[3-[methyl(propan-2-yl)amino]propyl] 10-O-(3-pentyloctyl) decanedioate?
The canonical SMILES for 1-O-[3-[methyl(propan-2-yl)amino]propyl] 10-O-(3-pentyloctyl) decanedioate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCCC(=O)OCCCN(C)C(C)C.
What is the InChIKey of 1-O-[3-[methyl(propan-2-yl)amino]propyl] 10-O-(3-pentyloctyl) decanedioate?
The InChIKey is BANKGWVGQZUBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59NO4/c1-6-8-14-19-28(20-15-9-7-2)23-26-35-30(33)22-17-13-11-10-12-16-21-29(32)34-25-18-24-31(5)27(3)4/h27-28H,6-26H2,1-5H3.
What are the key properties of 1-O-[3-[methyl(propan-2-yl)amino]propyl] 10-O-(3-pentyloctyl) decanedioate?
1-O-[3-[methyl(propan-2-yl)amino]propyl] 10-O-(3-pentyloctyl) decanedioate has a molecular weight of 497.81 g/mol, XLogP of 8.09, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-[methyl(propan-2-yl)amino]propyl] 10-O-(3-pentyloctyl) decanedioate is sourced from PubChem (CID 166970075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).