4-nonyltridecyl 5-[[1-hydroxy-1-(1-methylpiperidin-4-yl)ethoxy]methyl]pentadecanoate

C46H91NO4 — CID 138598930

IUPAC4-nonyltridecyl 5-[[1-hydroxy-1-(1-methylpiperidin-4-yl)ethoxy]methyl]pentadecanoate
SMILESCCCCCCCCCCC(CCCC(=O)OCCCC(CCCCCCCCC)CCCCCCCCC)COC(C)(O)C1CCN(C)CC1
InChIInChI=1S/C46H91NO4/c1-6-9-12-15-18-21-24-27-32-43(41-51-46(4,49)44-36-38-47(5)39-37-44)33-28-35-45(48)50-40-29-34-42(30-25-22-19-16-13-10-7-2)31-26-23-20-17-14-11-8-3/h42-44,49H,6-41H2,1-5H3
InChIKeyPZISJWGUYSQUDF-UHFFFAOYSA-N
MW722.24 g/mol
LogP13.59
Rot. Bonds37

About 4-nonyltridecyl 5-[[1-hydroxy-1-(1-methylpiperidin-4-yl)ethoxy]methyl]pentadecanoate

4-nonyltridecyl 5-[[1-hydroxy-1-(1-methylpiperidin-4-yl)ethoxy]methyl]pentadecanoate (PubChem CID 138598930) has the molecular formula C46H91NO4 and a molecular weight of 722.24 g/mol. Its IUPAC name is 4-nonyltridecyl 5-[[1-hydroxy-1-(1-methylpiperidin-4-yl)ethoxy]methyl]pentadecanoate.

Molecular Properties

Compound Name4-nonyltridecyl 5-[[1-hydroxy-1-(1-methylpiperidin-4-yl)ethoxy]methyl]pentadecanoate
PubChem CID138598930
Molecular FormulaC46H91NO4
Molecular Weight722.24 g/mol
Exact Mass721.69
IUPAC Name4-nonyltridecyl 5-[[1-hydroxy-1-(1-methylpiperidin-4-yl)ethoxy]methyl]pentadecanoate
SMILESCCCCCCCCCCC(CCCC(=O)OCCCC(CCCCCCCCC)CCCCCCCCC)COC(C)(O)C1CCN(C)CC1
InChIInChI=1S/C46H91NO4/c1-6-9-12-15-18-21-24-27-32-43(41-51-46(4,49)44-36-38-47(5)39-37-44)33-28-35-45(48)50-40-29-34-42(30-25-22-19-16-13-10-7-2)31-26-23-20-17-14-11-8-3/h42-44,49H,6-41H2,1-5H3
InChIKeyPZISJWGUYSQUDF-UHFFFAOYSA-N
XLogP13.59
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.24
LogP ≤ 513.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis(8-pentyltridecyl) 5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioate;5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioic acid
CID 158503536
(2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate
CID 138599007
2-[9-oxo-9-(3-pentyloctoxy)nonyl]dodecyl 1-methylpiperidine-4-carboxylate
CID 138583996
bis(3-pentyloctyl) 9-[(1-methylpiperidine-4-carbonyl)oxymethyl]heptadecanedioate
CID 138584015
10-[(1-methylpiperidine-4-carbonyl)oxymethyl]icosanoic acid;2-(9-octoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate
CID 160930661
bis(3-pentyloctyl) 8-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxypentadecanedioate
CID 171604196
2-(9-methoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate
CID 147371942
5-(4-hexoxy-4-oxobutyl)undecanoic acid
CID 88796960
bis(3-pentyloctyl) 9-methyl-9-[2-[3-(4-methylpiperazin-1-yl)propoxy]-2-oxoethyl]heptadecanedioate
CID 166970045
7-ethylhexadecyl hexanoate
CID 141147025
pentyl 5-ethyl-10-hydroxy-9-(4-nonyltridecoxy)dec-9-enoate
CID 138599018
3-decyltridecyl octanoate
CID 177165156

Frequently Asked Questions

What is the IUPAC name of 4-nonyltridecyl 5-[[1-hydroxy-1-(1-methylpiperidin-4-yl)ethoxy]methyl]pentadecanoate?
The IUPAC name of 4-nonyltridecyl 5-[[1-hydroxy-1-(1-methylpiperidin-4-yl)ethoxy]methyl]pentadecanoate (CID 138598930) is 4-nonyltridecyl 5-[[1-hydroxy-1-(1-methylpiperidin-4-yl)ethoxy]methyl]pentadecanoate.
What is the SMILES notation for 4-nonyltridecyl 5-[[1-hydroxy-1-(1-methylpiperidin-4-yl)ethoxy]methyl]pentadecanoate?
The canonical SMILES for 4-nonyltridecyl 5-[[1-hydroxy-1-(1-methylpiperidin-4-yl)ethoxy]methyl]pentadecanoate is CCCCCCCCCCC(CCCC(=O)OCCCC(CCCCCCCCC)CCCCCCCCC)COC(C)(O)C1CCN(C)CC1.
What is the InChIKey of 4-nonyltridecyl 5-[[1-hydroxy-1-(1-methylpiperidin-4-yl)ethoxy]methyl]pentadecanoate?
The InChIKey is PZISJWGUYSQUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H91NO4/c1-6-9-12-15-18-21-24-27-32-43(41-51-46(4,49)44-36-38-47(5)39-37-44)33-28-35-45(48)50-40-29-34-42(30-25-22-19-16-13-10-7-2)31-26-23-20-17-14-11-8-3/h42-44,49H,6-41H2,1-5H3.
What are the key properties of 4-nonyltridecyl 5-[[1-hydroxy-1-(1-methylpiperidin-4-yl)ethoxy]methyl]pentadecanoate?
4-nonyltridecyl 5-[[1-hydroxy-1-(1-methylpiperidin-4-yl)ethoxy]methyl]pentadecanoate has a molecular weight of 722.24 g/mol, XLogP of 13.59, 37 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nonyltridecyl 5-[[1-hydroxy-1-(1-methylpiperidin-4-yl)ethoxy]methyl]pentadecanoate is sourced from PubChem (CID 138598930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).