8-[3-(dimethylamino)-2-[8-(3-oxononanoyloxy)octoxy]propoxy]octyl 3-oxononanoate

C39H73NO8 — CID 58070161

IUPAC8-[3-(dimethylamino)-2-[8-(3-oxononanoyloxy)octoxy]propoxy]octyl 3-oxononanoate
SMILESCCCCCCC(=O)CC(=O)OCCCCCCCCOCC(CN(C)C)OCCCCCCCCOC(=O)CC(=O)CCCCCC
InChIInChI=1S/C39H73NO8/c1-5-7-9-19-25-35(41)31-38(43)47-29-23-17-12-11-15-21-27-45-34-37(33-40(3)4)46-28-22-16-13-14-18-24-30-48-39(44)32-36(42)26-20-10-8-6-2/h37H,5-34H2,1-4H3
InChIKeyIDDVFHCCGYIBGB-UHFFFAOYSA-N
MW684.01 g/mol
LogP8.58
Rot. Bonds37

About 8-[3-(dimethylamino)-2-[8-(3-oxononanoyloxy)octoxy]propoxy]octyl 3-oxononanoate

8-[3-(dimethylamino)-2-[8-(3-oxononanoyloxy)octoxy]propoxy]octyl 3-oxononanoate (PubChem CID 58070161) has the molecular formula C39H73NO8 and a molecular weight of 684.01 g/mol. Its IUPAC name is 8-[3-(dimethylamino)-2-[8-(3-oxononanoyloxy)octoxy]propoxy]octyl 3-oxononanoate.

Molecular Properties

Compound Name8-[3-(dimethylamino)-2-[8-(3-oxononanoyloxy)octoxy]propoxy]octyl 3-oxononanoate
PubChem CID58070161
Molecular FormulaC39H73NO8
Molecular Weight684.01 g/mol
Exact Mass683.53
IUPAC Name8-[3-(dimethylamino)-2-[8-(3-oxononanoyloxy)octoxy]propoxy]octyl 3-oxononanoate
SMILESCCCCCCC(=O)CC(=O)OCCCCCCCCOCC(CN(C)C)OCCCCCCCCOC(=O)CC(=O)CCCCCC
InChIInChI=1S/C39H73NO8/c1-5-7-9-19-25-35(41)31-38(43)47-29-23-17-12-11-15-21-27-45-34-37(33-40(3)4)46-28-22-16-13-14-18-24-30-48-39(44)32-36(42)26-20-10-8-6-2/h37H,5-34H2,1-4H3
InChIKeyIDDVFHCCGYIBGB-UHFFFAOYSA-N
XLogP8.58
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.01
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 8-[3-(dimethylamino)-2-[8-(3-oxononanoyloxy)octoxy]propoxy]octyl 3-oxononanoate with MolForge

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Related Compounds

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CID 71611856
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CID 118591741
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CID 131754071
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CID 123603884

Frequently Asked Questions

What is the IUPAC name of 8-[3-(dimethylamino)-2-[8-(3-oxononanoyloxy)octoxy]propoxy]octyl 3-oxononanoate?
The IUPAC name of 8-[3-(dimethylamino)-2-[8-(3-oxononanoyloxy)octoxy]propoxy]octyl 3-oxononanoate (CID 58070161) is 8-[3-(dimethylamino)-2-[8-(3-oxononanoyloxy)octoxy]propoxy]octyl 3-oxononanoate.
What is the SMILES notation for 8-[3-(dimethylamino)-2-[8-(3-oxononanoyloxy)octoxy]propoxy]octyl 3-oxononanoate?
The canonical SMILES for 8-[3-(dimethylamino)-2-[8-(3-oxononanoyloxy)octoxy]propoxy]octyl 3-oxononanoate is CCCCCCC(=O)CC(=O)OCCCCCCCCOCC(CN(C)C)OCCCCCCCCOC(=O)CC(=O)CCCCCC.
What is the InChIKey of 8-[3-(dimethylamino)-2-[8-(3-oxononanoyloxy)octoxy]propoxy]octyl 3-oxononanoate?
The InChIKey is IDDVFHCCGYIBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H73NO8/c1-5-7-9-19-25-35(41)31-38(43)47-29-23-17-12-11-15-21-27-45-34-37(33-40(3)4)46-28-22-16-13-14-18-24-30-48-39(44)32-36(42)26-20-10-8-6-2/h37H,5-34H2,1-4H3.
What are the key properties of 8-[3-(dimethylamino)-2-[8-(3-oxononanoyloxy)octoxy]propoxy]octyl 3-oxononanoate?
8-[3-(dimethylamino)-2-[8-(3-oxononanoyloxy)octoxy]propoxy]octyl 3-oxononanoate has a molecular weight of 684.01 g/mol, XLogP of 8.58, 37 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(dimethylamino)-2-[8-(3-oxononanoyloxy)octoxy]propoxy]octyl 3-oxononanoate is sourced from PubChem (CID 58070161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).