formic acid;6-heptanoyloxyhexyl 9-heptanoyloxy-2-(2-oxoethyl)-2-(5-pyrrolidin-1-ylpentanoyloxy)nonanoate;6-methoxyhexyl heptanoate

C55H101NO14 — CID 176560854

IUPACformic acid;6-heptanoyloxyhexyl 9-heptanoyloxy-2-(2-oxoethyl)-2-(5-pyrrolidin-1-ylpentanoyloxy)nonanoate;6-methoxyhexyl heptanoate
SMILESCCCCCCC(=O)OCCCCCCCC(CC=O)(OC(=O)CCCCN1CCCC1)C(=O)OCCCCCCOC(=O)CCCCCC.CCCCCCC(=O)OCCCCCCOC.O=CO
InChIInChI=1S/C40H71NO9.C14H28O3.CH2O2/c1-3-5-7-14-24-36(43)47-33-21-11-9-10-17-27-40(28-32-42,50-38(45)26-16-18-29-41-30-19-20-31-41)39(46)49-35-23-13-12-22-34-48-37(44)25-15-8-6-4-2;1-3-4-5-8-11-14(15)17-13-10-7-6-9-12-16-2;2-1-3/h32H,3-31,33-35H2,1-2H3;3-13H2,1-2H3;1H,(H,2,3)
InChIKeyQPQXSTILSGPSEO-UHFFFAOYSA-N
MW1000.41 g/mol
LogP12.00
Rot. Bonds46

About formic acid;6-heptanoyloxyhexyl 9-heptanoyloxy-2-(2-oxoethyl)-2-(5-pyrrolidin-1-ylpentanoyloxy)nonanoate;6-methoxyhexyl heptanoate

formic acid;6-heptanoyloxyhexyl 9-heptanoyloxy-2-(2-oxoethyl)-2-(5-pyrrolidin-1-ylpentanoyloxy)nonanoate;6-methoxyhexyl heptanoate (PubChem CID 176560854) has the molecular formula C55H101NO14 and a molecular weight of 1000.41 g/mol. Its IUPAC name is formic acid;6-heptanoyloxyhexyl 9-heptanoyloxy-2-(2-oxoethyl)-2-(5-pyrrolidin-1-ylpentanoyloxy)nonanoate;6-methoxyhexyl heptanoate.

Molecular Properties

Compound Nameformic acid;6-heptanoyloxyhexyl 9-heptanoyloxy-2-(2-oxoethyl)-2-(5-pyrrolidin-1-ylpentanoyloxy)nonanoate;6-methoxyhexyl heptanoate
PubChem CID176560854
Molecular FormulaC55H101NO14
Molecular Weight1000.41 g/mol
Exact Mass999.72
IUPAC Nameformic acid;6-heptanoyloxyhexyl 9-heptanoyloxy-2-(2-oxoethyl)-2-(5-pyrrolidin-1-ylpentanoyloxy)nonanoate;6-methoxyhexyl heptanoate
SMILESCCCCCCC(=O)OCCCCCCCC(CC=O)(OC(=O)CCCCN1CCCC1)C(=O)OCCCCCCOC(=O)CCCCCC.CCCCCCC(=O)OCCCCCCOC.O=CO
InChIInChI=1S/C40H71NO9.C14H28O3.CH2O2/c1-3-5-7-14-24-36(43)47-33-21-11-9-10-17-27-40(28-32-42,50-38(45)26-16-18-29-41-30-19-20-31-41)39(46)49-35-23-13-12-22-34-48-37(44)25-15-8-6-4-2;1-3-4-5-8-11-14(15)17-13-10-7-6-9-12-16-2;2-1-3/h32H,3-31,33-35H2,1-2H3;3-13H2,1-2H3;1H,(H,2,3)
InChIKeyQPQXSTILSGPSEO-UHFFFAOYSA-N
XLogP12.00
TPSA198.34 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds46
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.41
LogP ≤ 512.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-O-(5-methoxypentyl) 1-O,3-O-bis(5-octanoyloxypentyl) 2-(3-piperazin-1-ylpropanoyloxy)propane-1,2,3-tricarboxylate;octanal
CID 176560983
1-O-ethyl 2-O,3-O-dioctyl 2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1,2,3-tricarboxylate
CID 176560903
undecyl 2,2-dimethyl-6-pyrrolidin-1-ylhexanoate
CID 170975773
2-piperidin-1-ylethyl heptadecanoate
CID 118631056
dodecyl 3-piperidin-1-ylpropanoate
CID 91554899
heptyl 6-methoxyhexanoate
CID 134561585
2-piperidin-1-ylethyl hexanoate
CID 59204070
19-(butylcarbamoyl)heptatriacontan-19-yl 4-(azepan-1-yl)butanoate
CID 178090026
butyl 8-methoxyoctanoate
CID 155647547
10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate
CID 91738078
6-(2-methoxyethyl)undecane;3-pentyloctyl 17-oxo-9-(2-piperidin-1-ylethyl)heptadecanoate
CID 144641419
2-piperidin-1-ylethyl (Z)-octadec-9-enoate
CID 90811222

Frequently Asked Questions

What is the IUPAC name of formic acid;6-heptanoyloxyhexyl 9-heptanoyloxy-2-(2-oxoethyl)-2-(5-pyrrolidin-1-ylpentanoyloxy)nonanoate;6-methoxyhexyl heptanoate?
The IUPAC name of formic acid;6-heptanoyloxyhexyl 9-heptanoyloxy-2-(2-oxoethyl)-2-(5-pyrrolidin-1-ylpentanoyloxy)nonanoate;6-methoxyhexyl heptanoate (CID 176560854) is formic acid;6-heptanoyloxyhexyl 9-heptanoyloxy-2-(2-oxoethyl)-2-(5-pyrrolidin-1-ylpentanoyloxy)nonanoate;6-methoxyhexyl heptanoate.
What is the SMILES notation for formic acid;6-heptanoyloxyhexyl 9-heptanoyloxy-2-(2-oxoethyl)-2-(5-pyrrolidin-1-ylpentanoyloxy)nonanoate;6-methoxyhexyl heptanoate?
The canonical SMILES for formic acid;6-heptanoyloxyhexyl 9-heptanoyloxy-2-(2-oxoethyl)-2-(5-pyrrolidin-1-ylpentanoyloxy)nonanoate;6-methoxyhexyl heptanoate is CCCCCCC(=O)OCCCCCCCC(CC=O)(OC(=O)CCCCN1CCCC1)C(=O)OCCCCCCOC(=O)CCCCCC.CCCCCCC(=O)OCCCCCCOC.O=CO.
What is the InChIKey of formic acid;6-heptanoyloxyhexyl 9-heptanoyloxy-2-(2-oxoethyl)-2-(5-pyrrolidin-1-ylpentanoyloxy)nonanoate;6-methoxyhexyl heptanoate?
The InChIKey is QPQXSTILSGPSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H71NO9.C14H28O3.CH2O2/c1-3-5-7-14-24-36(43)47-33-21-11-9-10-17-27-40(28-32-42,50-38(45)26-16-18-29-41-30-19-20-31-41)39(46)49-35-23-13-12-22-34-48-37(44)25-15-8-6-4-2;1-3-4-5-8-11-14(15)17-13-10-7-6-9-12-16-2;2-1-3/h32H,3-31,33-35H2,1-2H3;3-13H2,1-2H3;1H,(H,2,3).
What are the key properties of formic acid;6-heptanoyloxyhexyl 9-heptanoyloxy-2-(2-oxoethyl)-2-(5-pyrrolidin-1-ylpentanoyloxy)nonanoate;6-methoxyhexyl heptanoate?
formic acid;6-heptanoyloxyhexyl 9-heptanoyloxy-2-(2-oxoethyl)-2-(5-pyrrolidin-1-ylpentanoyloxy)nonanoate;6-methoxyhexyl heptanoate has a molecular weight of 1000.41 g/mol, XLogP of 12.00, 46 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;6-heptanoyloxyhexyl 9-heptanoyloxy-2-(2-oxoethyl)-2-(5-pyrrolidin-1-ylpentanoyloxy)nonanoate;6-methoxyhexyl heptanoate is sourced from PubChem (CID 176560854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).