6-(2-methoxyethyl)undecane;3-pentyloctyl 9-(3-morpholin-4-ylpropyl)-17-oxoheptadecanoate

C51H101NO5 — CID 144641511

IUPAC6-(2-methoxyethyl)undecane;3-pentyloctyl 9-(3-morpholin-4-ylpropyl)-17-oxoheptadecanoate
SMILESCCCCCC(CCCCC)CCOC.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC=O)CCCN1CCOCC1
InChIInChI=1S/C37H71NO4.C14H30O/c1-3-5-14-21-36(22-15-6-4-2)27-32-42-37(40)26-18-12-9-11-17-24-35(23-16-10-7-8-13-19-31-39)25-20-28-38-29-33-41-34-30-38;1-4-6-8-10-14(12-13-15-3)11-9-7-5-2/h31,35-36H,3-30,32-34H2,1-2H3;14H,4-13H2,1-3H3
InChIKeyXVIWXJLCQRYIKP-UHFFFAOYSA-N
MW808.37 g/mol
LogP14.89
Rot. Bonds42

About 6-(2-methoxyethyl)undecane;3-pentyloctyl 9-(3-morpholin-4-ylpropyl)-17-oxoheptadecanoate

6-(2-methoxyethyl)undecane;3-pentyloctyl 9-(3-morpholin-4-ylpropyl)-17-oxoheptadecanoate (PubChem CID 144641511) has the molecular formula C51H101NO5 and a molecular weight of 808.37 g/mol. Its IUPAC name is 6-(2-methoxyethyl)undecane;3-pentyloctyl 9-(3-morpholin-4-ylpropyl)-17-oxoheptadecanoate.

Molecular Properties

Compound Name6-(2-methoxyethyl)undecane;3-pentyloctyl 9-(3-morpholin-4-ylpropyl)-17-oxoheptadecanoate
PubChem CID144641511
Molecular FormulaC51H101NO5
Molecular Weight808.37 g/mol
Exact Mass807.77
IUPAC Name6-(2-methoxyethyl)undecane;3-pentyloctyl 9-(3-morpholin-4-ylpropyl)-17-oxoheptadecanoate
SMILESCCCCCC(CCCCC)CCOC.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC=O)CCCN1CCOCC1
InChIInChI=1S/C37H71NO4.C14H30O/c1-3-5-14-21-36(22-15-6-4-2)27-32-42-37(40)26-18-12-9-11-17-24-35(23-16-10-7-8-13-19-31-39)25-20-28-38-29-33-41-34-30-38;1-4-6-8-10-14(12-13-15-3)11-9-7-5-2/h31,35-36H,3-30,32-34H2,1-2H3;14H,4-13H2,1-3H3
InChIKeyXVIWXJLCQRYIKP-UHFFFAOYSA-N
XLogP14.89
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.37
LogP ≤ 514.89
H-Bond Donors ≤ 50
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

6-(2-methoxyethyl)undecane;3-pentyloctyl 17-oxo-9-(2-piperidin-1-ylethyl)heptadecanoate
CID 144641419
formic acid;6-(2-methoxyethyl)undecane;10-(3-morpholin-4-ylpropyl)nonadecanal;3-pentyloctyl formate
CID 144641478
6-(2-methoxyethyl)undecane;3-pentyloctyl 8-(8-oxooctylamino)octanoate
CID 168924757
1-O-[9-methyl-13-[2-[11-(4-morpholin-4-ylbutoxy)-19-oxo-19-(3-pentyloctoxy)nonadecanoyl]oxyethyl]-3-pentyloctadecyl] 19-O-(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutoxy)nonadecanedioate
CID 139372313
dodecanal;7-[4-(7-methoxyheptoxy)-2,3-bis(3-morpholin-4-ylpropylcarbamoyloxy)butoxy]heptyl dodecanoate
CID 176951985
2-morpholin-4-ylethyl octanoate
CID 23118480
1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
CID 91729098
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

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyethyl)undecane;3-pentyloctyl 9-(3-morpholin-4-ylpropyl)-17-oxoheptadecanoate?
The IUPAC name of 6-(2-methoxyethyl)undecane;3-pentyloctyl 9-(3-morpholin-4-ylpropyl)-17-oxoheptadecanoate (CID 144641511) is 6-(2-methoxyethyl)undecane;3-pentyloctyl 9-(3-morpholin-4-ylpropyl)-17-oxoheptadecanoate.
What is the SMILES notation for 6-(2-methoxyethyl)undecane;3-pentyloctyl 9-(3-morpholin-4-ylpropyl)-17-oxoheptadecanoate?
The canonical SMILES for 6-(2-methoxyethyl)undecane;3-pentyloctyl 9-(3-morpholin-4-ylpropyl)-17-oxoheptadecanoate is CCCCCC(CCCCC)CCOC.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC=O)CCCN1CCOCC1.
What is the InChIKey of 6-(2-methoxyethyl)undecane;3-pentyloctyl 9-(3-morpholin-4-ylpropyl)-17-oxoheptadecanoate?
The InChIKey is XVIWXJLCQRYIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H71NO4.C14H30O/c1-3-5-14-21-36(22-15-6-4-2)27-32-42-37(40)26-18-12-9-11-17-24-35(23-16-10-7-8-13-19-31-39)25-20-28-38-29-33-41-34-30-38;1-4-6-8-10-14(12-13-15-3)11-9-7-5-2/h31,35-36H,3-30,32-34H2,1-2H3;14H,4-13H2,1-3H3.
What are the key properties of 6-(2-methoxyethyl)undecane;3-pentyloctyl 9-(3-morpholin-4-ylpropyl)-17-oxoheptadecanoate?
6-(2-methoxyethyl)undecane;3-pentyloctyl 9-(3-morpholin-4-ylpropyl)-17-oxoheptadecanoate has a molecular weight of 808.37 g/mol, XLogP of 14.89, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyethyl)undecane;3-pentyloctyl 9-(3-morpholin-4-ylpropyl)-17-oxoheptadecanoate is sourced from PubChem (CID 144641511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).