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

C78H159NO12 — CID 176969615

IUPACethane;[4-[[1-(4-ethylheptanoyl)pyrrolidin-2-yl]methoxy]-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate;(2-ethyl-4-methoxy-4-oxobutyl) nonanoate;3-methyldodecan-4-one
SMILESCC.CC.CC.CC.CC.CC.CCCCCCCCC(=O)C(C)CC.CCCCCCCCC(=O)OCC(CC)CC(=O)OC.CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)OCC1CCCN1C(=O)CCC(CC)CCC
InChIInChI=1S/C37H67NO7.C16H30O4.C13H26O.6C2H6/c1-5-9-11-13-15-17-22-35(40)43-28-32(29-44-36(41)23-18-16-14-12-10-6-2)27-37(42)45-30-33-21-19-26-38(33)34(39)25-24-31(8-4)20-7-3;1-4-6-7-8-9-10-11-15(17)20-13-14(5-2)12-16(18)19-3;1-4-6-7-8-9-10-11-13(14)12(3)5-2;6*1-2/h31-33H,5-30H2,1-4H3;14H,4-13H2,1-3H3;12H,4-11H2,1-3H3;6*1-2H3
InChIKeyLBGFILLNNSVNEI-UHFFFAOYSA-N
MW1303.12 g/mol
LogP23.10
Rot. Bonds49

About 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

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 (PubChem CID 176969615) has the molecular formula C78H159NO12 and a molecular weight of 1303.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;[4-[[1-(4-ethylheptanoyl)pyrrolidin-2-yl]methoxy]-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate;(2-ethyl-4-methoxy-4-oxobutyl) nonanoate;3-methyldodecan-4-one
PubChem CID176969615
Molecular FormulaC78H159NO12
Molecular Weight1303.12 g/mol
Exact Mass1302.19
IUPAC Nameethane;[4-[[1-(4-ethylheptanoyl)pyrrolidin-2-yl]methoxy]-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate;(2-ethyl-4-methoxy-4-oxobutyl) nonanoate;3-methyldodecan-4-one
SMILESCC.CC.CC.CC.CC.CC.CCCCCCCCC(=O)C(C)CC.CCCCCCCCC(=O)OCC(CC)CC(=O)OC.CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)OCC1CCCN1C(=O)CCC(CC)CCC
InChIInChI=1S/C37H67NO7.C16H30O4.C13H26O.6C2H6/c1-5-9-11-13-15-17-22-35(40)43-28-32(29-44-36(41)23-18-16-14-12-10-6-2)27-37(42)45-30-33-21-19-26-38(33)34(39)25-24-31(8-4)20-7-3;1-4-6-7-8-9-10-11-15(17)20-13-14(5-2)12-16(18)19-3;1-4-6-7-8-9-10-11-13(14)12(3)5-2;6*1-2/h31-33H,5-30H2,1-4H3;14H,4-13H2,1-3H3;12H,4-11H2,1-3H3;6*1-2H3
InChIKeyLBGFILLNNSVNEI-UHFFFAOYSA-N
XLogP23.10
TPSA168.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds49
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.12
LogP ≤ 523.10
H-Bond Donors ≤ 50
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;[4-[[1-(4-ethylheptanoyl)pyrrolidin-2-yl]methoxy]-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate;(2-ethyl-4-methoxy-4-oxobutyl) nonanoate;3-methyldodecan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butane;ethane;(2-ethyl-4-methoxy-4-oxobutyl) nonanoate;3-methyldodecan-4-one;2-methyloctyl 2-[[3-(methoxymethyl)-4-nonylideneboranylbutanoyl]oxymethyl]pyrrolidine-1-carboxylate;nonanal
CID 176969626
[1-[(4R)-4-hydroxyoctadecanoyl]pyrrolidin-2-yl]methyl octadecanoate
CID 174212754
(1-methylazepan-4-yl) (2S,7R)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azepane-1-carboxylate
CID 177121022
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241692
(1-methylazepan-4-yl) (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate
CID 177121101
ethane;[5-methyl-2-(nonanoyloxymethyl)-4-oxoheptyl] nonanoate;4-nonanoyloxy-3-(nonanoyloxymethyl)butanoic acid;propane;propyl 3-methylpyrrolidine-1-carboxylate
CID 176969648
(3-methoxy-2-methyl-3-oxopropyl) heptanoate
CID 91364088
ethane;1-[2-(ethoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 156738237
2-piperidin-1-ylethyl (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate
CID 177121216
2-(dipropylamino)ethyl (2R,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate
CID 177121075
3-[2-methoxyethyl(methyl)amino]propyl (2S,6R)-2,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]piperidine-1-carboxylate
CID 177121040
[(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] tetradecanoate
CID 68767212

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.CC.CC.CC.CC.CCCCCCCCC(=O)C(C)CC.CCCCCCCCC(=O)OCC(CC)CC(=O)OC.CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)OCC1CCCN1C(=O)CCC(CC)CCC.
What is the InChIKey of 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?
The InChIKey is LBGFILLNNSVNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H67NO7.C16H30O4.C13H26O.6C2H6/c1-5-9-11-13-15-17-22-35(40)43-28-32(29-44-36(41)23-18-16-14-12-10-6-2)27-37(42)45-30-33-21-19-26-38(33)34(39)25-24-31(8-4)20-7-3;1-4-6-7-8-9-10-11-15(17)20-13-14(5-2)12-16(18)19-3;1-4-6-7-8-9-10-11-13(14)12(3)5-2;6*1-2/h31-33H,5-30H2,1-4H3;14H,4-13H2,1-3H3;12H,4-11H2,1-3H3;6*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1303.12 g/mol, XLogP of 23.10, 49 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176969615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).