ethane;[5-methyl-2-(nonanoyloxymethyl)-4-oxoheptyl] nonanoate;4-nonanoyloxy-3-(nonanoyloxymethyl)butanoic acid;propane;propyl 3-methylpyrrolidine-1-carboxylate

C64H123NO13 — CID 176969648

IUPACethane;[5-methyl-2-(nonanoyloxymethyl)-4-oxoheptyl] nonanoate;4-nonanoyloxy-3-(nonanoyloxymethyl)butanoic acid;propane;propyl 3-methylpyrrolidine-1-carboxylate
SMILESCC.CCC.CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)C(C)CC.CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)O.CCCOC(=O)N1CCC(C)C1
InChIInChI=1S/C27H50O5.C23H42O6.C9H17NO2.C3H8.C2H6/c1-5-8-10-12-14-16-18-26(29)31-21-24(20-25(28)23(4)7-3)22-32-27(30)19-17-15-13-11-9-6-2;1-3-5-7-9-11-13-15-22(26)28-18-20(17-21(24)25)19-29-23(27)16-14-12-10-8-6-4-2;1-3-6-12-9(11)10-5-4-8(2)7-10;1-3-2;1-2/h23-24H,5-22H2,1-4H3;20H,3-19H2,1-2H3,(H,24,25);8H,3-7H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyGFKOHDKLWXIIQD-UHFFFAOYSA-N
MW1114.68 g/mol
LogP17.18
Rot. Bonds44

About ethane;[5-methyl-2-(nonanoyloxymethyl)-4-oxoheptyl] nonanoate;4-nonanoyloxy-3-(nonanoyloxymethyl)butanoic acid;propane;propyl 3-methylpyrrolidine-1-carboxylate

ethane;[5-methyl-2-(nonanoyloxymethyl)-4-oxoheptyl] nonanoate;4-nonanoyloxy-3-(nonanoyloxymethyl)butanoic acid;propane;propyl 3-methylpyrrolidine-1-carboxylate (PubChem CID 176969648) has the molecular formula C64H123NO13 and a molecular weight of 1114.68 g/mol. Its IUPAC name is ethane;[5-methyl-2-(nonanoyloxymethyl)-4-oxoheptyl] nonanoate;4-nonanoyloxy-3-(nonanoyloxymethyl)butanoic acid;propane;propyl 3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethane;[5-methyl-2-(nonanoyloxymethyl)-4-oxoheptyl] nonanoate;4-nonanoyloxy-3-(nonanoyloxymethyl)butanoic acid;propane;propyl 3-methylpyrrolidine-1-carboxylate
PubChem CID176969648
Molecular FormulaC64H123NO13
Molecular Weight1114.68 g/mol
Exact Mass1113.90
IUPAC Nameethane;[5-methyl-2-(nonanoyloxymethyl)-4-oxoheptyl] nonanoate;4-nonanoyloxy-3-(nonanoyloxymethyl)butanoic acid;propane;propyl 3-methylpyrrolidine-1-carboxylate
SMILESCC.CCC.CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)C(C)CC.CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)O.CCCOC(=O)N1CCC(C)C1
InChIInChI=1S/C27H50O5.C23H42O6.C9H17NO2.C3H8.C2H6/c1-5-8-10-12-14-16-18-26(29)31-21-24(20-25(28)23(4)7-3)22-32-27(30)19-17-15-13-11-9-6-2;1-3-5-7-9-11-13-15-22(26)28-18-20(17-21(24)25)19-29-23(27)16-14-12-10-8-6-4-2;1-3-6-12-9(11)10-5-4-8(2)7-10;1-3-2;1-2/h23-24H,5-22H2,1-4H3;20H,3-19H2,1-2H3,(H,24,25);8H,3-7H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyGFKOHDKLWXIIQD-UHFFFAOYSA-N
XLogP17.18
TPSA189.11 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds44
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.68
LogP ≤ 517.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethane;[5-methyl-2-(nonanoyloxymethyl)-4-oxoheptyl] nonanoate;4-nonanoyloxy-3-(nonanoyloxymethyl)butanoic acid;propane;propyl 3-methylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

3-(cyclobutylmethyl)-4-nonanoyloxybutanoic acid
CID 176969552
3-ethyl-16-(2-ethylhexoxy)-16-oxohexadecanoic acid
CID 174745096
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
ethane;[4-[[1-(4-ethylheptanoyl)pyrrolidin-2-yl]methoxy]-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate;(2-ethyl-4-methoxy-4-oxobutyl) nonanoate;3-methyldodecan-4-one
CID 176969615
2-(dimethylamino)ethyl (3S,6S)-3-[3-(hydroxymethyl)-4-nonanoyloxybutanoyl]oxy-6-[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 177121109
ethane;1-methoxybutane;[4-(3-methylbutoxy)-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate;[2-(nonanoyloxymethyl)-4-oxo-4-propoxybutyl] nonanoate;propyl acetate
CID 176969474
octadecakis(decanoic acid);bis(2-ethylhexyl decanoate)
CID 174052899
hexadecanoic acid;2-hexyldecyl dodecanoate
CID 159959030
8-(2-hexyloctoxy)-8-oxooctanoic acid
CID 177325930
2-(dipropylamino)ethyl (2R,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate
CID 177121075
2-ethylundecyl nonanoate
CID 176969573
2-ethylhexadecyl octadecanoate
CID 23363420

Frequently Asked Questions

What is the IUPAC name of ethane;[5-methyl-2-(nonanoyloxymethyl)-4-oxoheptyl] nonanoate;4-nonanoyloxy-3-(nonanoyloxymethyl)butanoic acid;propane;propyl 3-methylpyrrolidine-1-carboxylate?
The IUPAC name of ethane;[5-methyl-2-(nonanoyloxymethyl)-4-oxoheptyl] nonanoate;4-nonanoyloxy-3-(nonanoyloxymethyl)butanoic acid;propane;propyl 3-methylpyrrolidine-1-carboxylate (CID 176969648) is ethane;[5-methyl-2-(nonanoyloxymethyl)-4-oxoheptyl] nonanoate;4-nonanoyloxy-3-(nonanoyloxymethyl)butanoic acid;propane;propyl 3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for ethane;[5-methyl-2-(nonanoyloxymethyl)-4-oxoheptyl] nonanoate;4-nonanoyloxy-3-(nonanoyloxymethyl)butanoic acid;propane;propyl 3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for ethane;[5-methyl-2-(nonanoyloxymethyl)-4-oxoheptyl] nonanoate;4-nonanoyloxy-3-(nonanoyloxymethyl)butanoic acid;propane;propyl 3-methylpyrrolidine-1-carboxylate is CC.CCC.CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)C(C)CC.CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)O.CCCOC(=O)N1CCC(C)C1.
What is the InChIKey of ethane;[5-methyl-2-(nonanoyloxymethyl)-4-oxoheptyl] nonanoate;4-nonanoyloxy-3-(nonanoyloxymethyl)butanoic acid;propane;propyl 3-methylpyrrolidine-1-carboxylate?
The InChIKey is GFKOHDKLWXIIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O5.C23H42O6.C9H17NO2.C3H8.C2H6/c1-5-8-10-12-14-16-18-26(29)31-21-24(20-25(28)23(4)7-3)22-32-27(30)19-17-15-13-11-9-6-2;1-3-5-7-9-11-13-15-22(26)28-18-20(17-21(24)25)19-29-23(27)16-14-12-10-8-6-4-2;1-3-6-12-9(11)10-5-4-8(2)7-10;1-3-2;1-2/h23-24H,5-22H2,1-4H3;20H,3-19H2,1-2H3,(H,24,25);8H,3-7H2,1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;[5-methyl-2-(nonanoyloxymethyl)-4-oxoheptyl] nonanoate;4-nonanoyloxy-3-(nonanoyloxymethyl)butanoic acid;propane;propyl 3-methylpyrrolidine-1-carboxylate?
ethane;[5-methyl-2-(nonanoyloxymethyl)-4-oxoheptyl] nonanoate;4-nonanoyloxy-3-(nonanoyloxymethyl)butanoic acid;propane;propyl 3-methylpyrrolidine-1-carboxylate has a molecular weight of 1114.68 g/mol, XLogP of 17.18, 44 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[5-methyl-2-(nonanoyloxymethyl)-4-oxoheptyl] nonanoate;4-nonanoyloxy-3-(nonanoyloxymethyl)butanoic acid;propane;propyl 3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 176969648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).