6-(2-methoxyethyl)undecane;3-pentyloctyl 8-(8-oxooctylamino)octanoate

C43H87NO4 — CID 168924757

IUPAC6-(2-methoxyethyl)undecane;3-pentyloctyl 8-(8-oxooctylamino)octanoate
SMILESCCCCCC(CCCCC)CCOC.CCCCCC(CCCCC)CCOC(=O)CCCCCCCNCCCCCCCC=O
InChIInChI=1S/C29H57NO3.C14H30O/c1-3-5-14-20-28(21-15-6-4-2)23-27-33-29(32)22-16-10-9-12-18-25-30-24-17-11-7-8-13-19-26-31;1-4-6-8-10-14(12-13-15-3)11-9-7-5-2/h26,28,30H,3-25,27H2,1-2H3;14H,4-13H2,1-3H3
InChIKeyBIFOFWNJVODGJJ-UHFFFAOYSA-N
MW682.17 g/mol
LogP12.97
Rot. Bonds38

About 6-(2-methoxyethyl)undecane;3-pentyloctyl 8-(8-oxooctylamino)octanoate

6-(2-methoxyethyl)undecane;3-pentyloctyl 8-(8-oxooctylamino)octanoate (PubChem CID 168924757) has the molecular formula C43H87NO4 and a molecular weight of 682.17 g/mol. Its IUPAC name is 6-(2-methoxyethyl)undecane;3-pentyloctyl 8-(8-oxooctylamino)octanoate.

Molecular Properties

Compound Name6-(2-methoxyethyl)undecane;3-pentyloctyl 8-(8-oxooctylamino)octanoate
PubChem CID168924757
Molecular FormulaC43H87NO4
Molecular Weight682.17 g/mol
Exact Mass681.66
IUPAC Name6-(2-methoxyethyl)undecane;3-pentyloctyl 8-(8-oxooctylamino)octanoate
SMILESCCCCCC(CCCCC)CCOC.CCCCCC(CCCCC)CCOC(=O)CCCCCCCNCCCCCCCC=O
InChIInChI=1S/C29H57NO3.C14H30O/c1-3-5-14-20-28(21-15-6-4-2)23-27-33-29(32)22-16-10-9-12-18-25-30-24-17-11-7-8-13-19-26-31;1-4-6-8-10-14(12-13-15-3)11-9-7-5-2/h26,28,30H,3-25,27H2,1-2H3;14H,4-13H2,1-3H3
InChIKeyBIFOFWNJVODGJJ-UHFFFAOYSA-N
XLogP12.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.17
LogP ≤ 512.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(2-methoxyethyl)undecane;3-pentyloctyl 8-(8-oxooctylamino)octanoate with MolForge

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Related Compounds

1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
CID 91729098
6-(2-methoxyethyl)undecane;3-pentyloctyl 17-oxo-9-(2-piperidin-1-ylethyl)heptadecanoate
CID 144641419
butane;ethane;7-methoxytetradecane;propane;undecyl 6-(8-oxooctylamino)hexanoate
CID 168894548
6-(2-methoxyethyl)undecane;3-pentyloctyl 9-(3-morpholin-4-ylpropyl)-17-oxoheptadecanoate
CID 144641511
1-O-butyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
CID 91708796
1-O-heptyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
CID 91708805
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
3-decyltridecyl octanoate
CID 177165156
3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane
CID 178081116
1-O-butyl 4-O-[3-(2-methoxyethyl)nonyl] butanedioate
CID 91702800
3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate
CID 177226760

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyethyl)undecane;3-pentyloctyl 8-(8-oxooctylamino)octanoate?
The IUPAC name of 6-(2-methoxyethyl)undecane;3-pentyloctyl 8-(8-oxooctylamino)octanoate (CID 168924757) is 6-(2-methoxyethyl)undecane;3-pentyloctyl 8-(8-oxooctylamino)octanoate.
What is the SMILES notation for 6-(2-methoxyethyl)undecane;3-pentyloctyl 8-(8-oxooctylamino)octanoate?
The canonical SMILES for 6-(2-methoxyethyl)undecane;3-pentyloctyl 8-(8-oxooctylamino)octanoate is CCCCCC(CCCCC)CCOC.CCCCCC(CCCCC)CCOC(=O)CCCCCCCNCCCCCCCC=O.
What is the InChIKey of 6-(2-methoxyethyl)undecane;3-pentyloctyl 8-(8-oxooctylamino)octanoate?
The InChIKey is BIFOFWNJVODGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57NO3.C14H30O/c1-3-5-14-20-28(21-15-6-4-2)23-27-33-29(32)22-16-10-9-12-18-25-30-24-17-11-7-8-13-19-26-31;1-4-6-8-10-14(12-13-15-3)11-9-7-5-2/h26,28,30H,3-25,27H2,1-2H3;14H,4-13H2,1-3H3.
What are the key properties of 6-(2-methoxyethyl)undecane;3-pentyloctyl 8-(8-oxooctylamino)octanoate?
6-(2-methoxyethyl)undecane;3-pentyloctyl 8-(8-oxooctylamino)octanoate has a molecular weight of 682.17 g/mol, XLogP of 12.97, 38 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyethyl)undecane;3-pentyloctyl 8-(8-oxooctylamino)octanoate is sourced from PubChem (CID 168924757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).