6-(2-methoxyethyl)undecane;3-pentyloctyl 17-oxo-9-(2-piperidin-1-ylethyl)heptadecanoate

C51H101NO4 — CID 144641419

IUPAC6-(2-methoxyethyl)undecane;3-pentyloctyl 17-oxo-9-(2-piperidin-1-ylethyl)heptadecanoate
SMILESCCCCCC(CCCCC)CCOC.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC=O)CCN1CCCCC1
InChIInChI=1S/C37H71NO3.C14H30O/c1-3-5-15-23-36(24-16-6-4-2)29-34-41-37(40)27-19-12-9-11-18-26-35(25-17-10-7-8-13-22-33-39)28-32-38-30-20-14-21-31-38;1-4-6-8-10-14(12-13-15-3)11-9-7-5-2/h33,35-36H,3-32,34H2,1-2H3;14H,4-13H2,1-3H3
InChIKeyCFMNZRZUNSFWJJ-UHFFFAOYSA-N
MW792.37 g/mol
LogP15.65
Rot. Bonds41

About 6-(2-methoxyethyl)undecane;3-pentyloctyl 17-oxo-9-(2-piperidin-1-ylethyl)heptadecanoate

6-(2-methoxyethyl)undecane;3-pentyloctyl 17-oxo-9-(2-piperidin-1-ylethyl)heptadecanoate (PubChem CID 144641419) has the molecular formula C51H101NO4 and a molecular weight of 792.37 g/mol. Its IUPAC name is 6-(2-methoxyethyl)undecane;3-pentyloctyl 17-oxo-9-(2-piperidin-1-ylethyl)heptadecanoate.

Molecular Properties

Compound Name6-(2-methoxyethyl)undecane;3-pentyloctyl 17-oxo-9-(2-piperidin-1-ylethyl)heptadecanoate
PubChem CID144641419
Molecular FormulaC51H101NO4
Molecular Weight792.37 g/mol
Exact Mass791.77
IUPAC Name6-(2-methoxyethyl)undecane;3-pentyloctyl 17-oxo-9-(2-piperidin-1-ylethyl)heptadecanoate
SMILESCCCCCC(CCCCC)CCOC.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC=O)CCN1CCCCC1
InChIInChI=1S/C37H71NO3.C14H30O/c1-3-5-15-23-36(24-16-6-4-2)29-34-41-37(40)27-19-12-9-11-18-26-35(25-17-10-7-8-13-22-33-39)28-32-38-30-20-14-21-31-38;1-4-6-8-10-14(12-13-15-3)11-9-7-5-2/h33,35-36H,3-32,34H2,1-2H3;14H,4-13H2,1-3H3
InChIKeyCFMNZRZUNSFWJJ-UHFFFAOYSA-N
XLogP15.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.37
LogP ≤ 515.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 9-(3-morpholin-4-ylpropyl)-17-oxoheptadecanoate
CID 144641511
6-(2-methoxyethyl)undecane;3-pentyloctyl 8-(8-oxooctylamino)octanoate
CID 168924757
1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
CID 91729098
2-piperidin-1-ylethyl (Z)-octadec-9-enoate
CID 90811222
1-O-heptyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
CID 91708805
1-O-butyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
CID 91708796
2-piperidin-1-ylethyl heptadecanoate
CID 118631056
(5-methyl-2-propan-2-ylhexyl) (20Z,23Z)-10-(2-piperidin-1-ylethyl)nonacosa-20,23-dienoate
CID 166035409
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
6-(2-methoxyethyl)undecane;(2-nonyl-11-oxoundecyl) 1-methylpiperidine-4-carboxylate
CID 145422057

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyethyl)undecane;3-pentyloctyl 17-oxo-9-(2-piperidin-1-ylethyl)heptadecanoate?
The IUPAC name of 6-(2-methoxyethyl)undecane;3-pentyloctyl 17-oxo-9-(2-piperidin-1-ylethyl)heptadecanoate (CID 144641419) is 6-(2-methoxyethyl)undecane;3-pentyloctyl 17-oxo-9-(2-piperidin-1-ylethyl)heptadecanoate.
What is the SMILES notation for 6-(2-methoxyethyl)undecane;3-pentyloctyl 17-oxo-9-(2-piperidin-1-ylethyl)heptadecanoate?
The canonical SMILES for 6-(2-methoxyethyl)undecane;3-pentyloctyl 17-oxo-9-(2-piperidin-1-ylethyl)heptadecanoate is CCCCCC(CCCCC)CCOC.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC=O)CCN1CCCCC1.
What is the InChIKey of 6-(2-methoxyethyl)undecane;3-pentyloctyl 17-oxo-9-(2-piperidin-1-ylethyl)heptadecanoate?
The InChIKey is CFMNZRZUNSFWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H71NO3.C14H30O/c1-3-5-15-23-36(24-16-6-4-2)29-34-41-37(40)27-19-12-9-11-18-26-35(25-17-10-7-8-13-22-33-39)28-32-38-30-20-14-21-31-38;1-4-6-8-10-14(12-13-15-3)11-9-7-5-2/h33,35-36H,3-32,34H2,1-2H3;14H,4-13H2,1-3H3.
What are the key properties of 6-(2-methoxyethyl)undecane;3-pentyloctyl 17-oxo-9-(2-piperidin-1-ylethyl)heptadecanoate?
6-(2-methoxyethyl)undecane;3-pentyloctyl 17-oxo-9-(2-piperidin-1-ylethyl)heptadecanoate has a molecular weight of 792.37 g/mol, XLogP of 15.65, 41 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyethyl)undecane;3-pentyloctyl 17-oxo-9-(2-piperidin-1-ylethyl)heptadecanoate is sourced from PubChem (CID 144641419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).