bis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate

C56H109NO5 — CID 118403633

IUPACbis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate
SMILESCCCCCCC(CCCC)CCCOC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCCCC(CCCC)CCCCCC)OCCCCN1CCCCC1
InChIInChI=1S/C56H109NO5/c1-5-9-13-24-38-52(36-11-7-3)40-34-50-61-55(58)44-28-21-17-15-19-26-42-54(60-49-33-32-48-57-46-30-23-31-47-57)43-27-20-16-18-22-29-45-56(59)62-51-35-41-53(37-12-8-4)39-25-14-10-6-2/h52-54H,5-51H2,1-4H3
InChIKeyLCWXTPMXOQZYQU-UHFFFAOYSA-N
MW876.49 g/mol
LogP17.08
Rot. Bonds48

About bis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate

bis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate (PubChem CID 118403633) has the molecular formula C56H109NO5 and a molecular weight of 876.49 g/mol. Its IUPAC name is bis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate.

Molecular Properties

Compound Namebis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate
PubChem CID118403633
Molecular FormulaC56H109NO5
Molecular Weight876.49 g/mol
Exact Mass875.83
IUPAC Namebis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate
SMILESCCCCCCC(CCCC)CCCOC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCCCC(CCCC)CCCCCC)OCCCCN1CCCCC1
InChIInChI=1S/C56H109NO5/c1-5-9-13-24-38-52(36-11-7-3)40-34-50-61-55(58)44-28-21-17-15-19-26-42-54(60-49-33-32-48-57-46-30-23-31-47-57)43-27-20-16-18-22-29-45-56(59)62-51-35-41-53(37-12-8-4)39-25-14-10-6-2/h52-54H,5-51H2,1-4H3
InChIKeyLCWXTPMXOQZYQU-UHFFFAOYSA-N
XLogP17.08
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.49
LogP ≤ 517.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
3-pentyloctyl 9-[2-[9-oxo-9-(3-pentyloctoxy)nonoxy]-3-piperidin-1-ylpropoxy]nonanoate
CID 167096250
4-hexyldecyl 8-[[8-(4-hexyldecoxy)-8-oxooctyl]-(3-pyrrolidin-1-ylpropanoyl)amino]octanoate
CID 168892020
6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate
CID 144641665
2-piperidin-1-ylethyl heptadecanoate
CID 118631056
dodecyl 3-piperidin-1-ylpropanoate
CID 91554899
2-piperidin-1-ylethyl hexanoate
CID 59204070
bis(3-pentyloctyl) 9-[(4-methylpiperazin-1-yl)methyl]heptadecanedioate;bis(3-pentyloctyl) 9-(4-morpholin-4-ylbutoxy)heptadecanedioate;bis(3-pentyloctyl) 9-(3-morpholin-4-ylpropoxy)heptadecanedioate;bis(3-pentyloctyl) 9-(3-pyrrolidin-1-ylpropoxy)heptadecanedioate;[9-[4-(diethylamino)butoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[4-(4-methylpiperazin-1-yl)butoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
CID 162151356
6-[[6-(4-hexyldecoxy)-6-oxohexyl]-(3-pyrrolidin-1-ylpropanoyl)amino]hexanoic acid
CID 168892136
8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] octanedioate
CID 162764275
bis(3-pentyloctyl) 9-[4-(diethylamino)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-(4-methylpiperazin-1-yl)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-[methyl(propan-2-yl)amino]butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-(2-pyrrolidin-1-ylacetyl)oxyheptadecanedioate;bis(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutanoyloxy)heptadecanedioate;[17-(3-pentyloctanoyloxy)-9-(4-pyrrolidin-1-ylbutoxy)heptadecyl] 3-pentyloctanoate
CID 164971354
6-(2-methoxyethyl)undecane;3-pentyloctyl 17-oxo-9-(2-piperidin-1-ylethyl)heptadecanoate
CID 144641419

Frequently Asked Questions

What is the IUPAC name of bis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate?
The IUPAC name of bis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate (CID 118403633) is bis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate.
What is the SMILES notation for bis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate?
The canonical SMILES for bis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate is CCCCCCC(CCCC)CCCOC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCCCC(CCCC)CCCCCC)OCCCCN1CCCCC1.
What is the InChIKey of bis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate?
The InChIKey is LCWXTPMXOQZYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H109NO5/c1-5-9-13-24-38-52(36-11-7-3)40-34-50-61-55(58)44-28-21-17-15-19-26-42-54(60-49-33-32-48-57-46-30-23-31-47-57)43-27-20-16-18-22-29-45-56(59)62-51-35-41-53(37-12-8-4)39-25-14-10-6-2/h52-54H,5-51H2,1-4H3.
What are the key properties of bis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate?
bis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate has a molecular weight of 876.49 g/mol, XLogP of 17.08, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate is sourced from PubChem (CID 118403633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).