ethane;(Z)-N-formyl-N-[3-[2-[2-[2-[2-hydroxypropyl(methyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]but-2-enamide;1-[6-hydroxy-4-[3-hydroxy-5-(4-methylideneoxolan-2-yl)pentyl]-2,8-dioxatricyclo[5.4.0.03,5]undecan-9-yl]-3-(oxolan-3-yl)propan-2-one;methanol;4-methyl-3-methylideneoxane

C54H95N3O15 — CID 177028561

IUPACethane;(Z)-N-formyl-N-[3-[2-[2-[2-[2-hydroxypropyl(methyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]but-2-enamide;1-[6-hydroxy-4-[3-hydroxy-5-(4-methylideneoxolan-2-yl)pentyl]-2,8-dioxatricyclo[5.4.0.03,5]undecan-9-yl]-3-(oxolan-3-yl)propan-2-one;methanol;4-methyl-3-methylideneoxane
SMILESC/C=C\C(=O)N(C=O)CCC(=O)NCCOCCOCCN(C)CC(C)O.C=C1COC(CCC(O)CCC2C3OC4CCC(CC(=O)CC5CCOC5)OC4C(O)C23)C1.C=C1COCCC1C.CC.CO
InChIInChI=1S/C26H40O7.C18H33N3O6.C7H12O.C2H6.CH4O/c1-15-10-19(31-13-15)4-2-17(27)3-6-21-23-24(29)26-22(33-25(21)23)7-5-20(32-26)12-18(28)11-16-8-9-30-14-16;1-4-5-18(25)21(15-22)8-6-17(24)19-7-10-26-12-13-27-11-9-20(3)14-16(2)23;1-6-3-4-8-5-7(6)2;2*1-2/h16-17,19-27,29H,1-14H2;4-5,15-16,23H,6-14H2,1-3H3,(H,19,24);6H,2-5H2,1H3;1-2H3;2H,1H3/b;5-4-;;;
InChIKeyZAYZUSHAWHJUMM-HUIVKAEKSA-N
MW1026.36 g/mol
LogP4.19
Rot. Bonds26

About ethane;(Z)-N-formyl-N-[3-[2-[2-[2-[2-hydroxypropyl(methyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]but-2-enamide;1-[6-hydroxy-4-[3-hydroxy-5-(4-methylideneoxolan-2-yl)pentyl]-2,8-dioxatricyclo[5.4.0.03,5]undecan-9-yl]-3-(oxolan-3-yl)propan-2-one;methanol;4-methyl-3-methylideneoxane

ethane;(Z)-N-formyl-N-[3-[2-[2-[2-[2-hydroxypropyl(methyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]but-2-enamide;1-[6-hydroxy-4-[3-hydroxy-5-(4-methylideneoxolan-2-yl)pentyl]-2,8-dioxatricyclo[5.4.0.03,5]undecan-9-yl]-3-(oxolan-3-yl)propan-2-one;methanol;4-methyl-3-methylideneoxane (PubChem CID 177028561) has the molecular formula C54H95N3O15 and a molecular weight of 1026.36 g/mol. Its IUPAC name is ethane;(Z)-N-formyl-N-[3-[2-[2-[2-[2-hydroxypropyl(methyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]but-2-enamide;1-[6-hydroxy-4-[3-hydroxy-5-(4-methylideneoxolan-2-yl)pentyl]-2,8-dioxatricyclo[5.4.0.03,5]undecan-9-yl]-3-(oxolan-3-yl)propan-2-one;methanol;4-methyl-3-methylideneoxane.

Molecular Properties

Compound Nameethane;(Z)-N-formyl-N-[3-[2-[2-[2-[2-hydroxypropyl(methyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]but-2-enamide;1-[6-hydroxy-4-[3-hydroxy-5-(4-methylideneoxolan-2-yl)pentyl]-2,8-dioxatricyclo[5.4.0.03,5]undecan-9-yl]-3-(oxolan-3-yl)propan-2-one;methanol;4-methyl-3-methylideneoxane
PubChem CID177028561
Molecular FormulaC54H95N3O15
Molecular Weight1026.36 g/mol
Exact Mass1025.68
IUPAC Nameethane;(Z)-N-formyl-N-[3-[2-[2-[2-[2-hydroxypropyl(methyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]but-2-enamide;1-[6-hydroxy-4-[3-hydroxy-5-(4-methylideneoxolan-2-yl)pentyl]-2,8-dioxatricyclo[5.4.0.03,5]undecan-9-yl]-3-(oxolan-3-yl)propan-2-one;methanol;4-methyl-3-methylideneoxane
SMILESC/C=C\C(=O)N(C=O)CCC(=O)NCCOCCOCCN(C)CC(C)O.C=C1COC(CCC(O)CCC2C3OC4CCC(CC(=O)CC5CCOC5)OC4C(O)C23)C1.C=C1COCCC1C.CC.CO
InChIInChI=1S/C26H40O7.C18H33N3O6.C7H12O.C2H6.CH4O/c1-15-10-19(31-13-15)4-2-17(27)3-6-21-23-24(29)26-22(33-25(21)23)7-5-20(32-26)12-18(28)11-16-8-9-30-14-16;1-4-5-18(25)21(15-22)8-6-17(24)19-7-10-26-12-13-27-11-9-20(3)14-16(2)23;1-6-3-4-8-5-7(6)2;2*1-2/h16-17,19-27,29H,1-14H2;4-5,15-16,23H,6-14H2,1-3H3,(H,19,24);6H,2-5H2,1H3;1-2H3;2H,1H3/b;5-4-;;;
InChIKeyZAYZUSHAWHJUMM-HUIVKAEKSA-N
XLogP4.19
TPSA232.32 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001026.36
LogP ≤ 54.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethane;(Z)-N-formyl-N-[3-[2-[2-[2-[2-hydroxypropyl(methyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]but-2-enamide;1-[6-hydroxy-4-[3-hydroxy-5-(4-methylideneoxolan-2-yl)pentyl]-2,8-dioxatricyclo[5.4.0.03,5]undecan-9-yl]-3-(oxolan-3-yl)propan-2-one;methanol;4-methyl-3-methylideneoxane with MolForge

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Related Compounds

1-[(4aR)-4-hydroxy-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(3S)-oxolan-3-yl]propan-2-one
CID 177028586
1-[2-[(3R)-5-[1-[(2S,4S)-2-ethyl-5-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3-hydroxyoxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-(oxolan-3-yl)propan-2-one;formic acid;N'-(2-hydroxypropyl)butanediamide;methanol
CID 177342209
ethane;(2S)-2-ethyl-5-methylideneoxane;1-[(2S,13R)-11-hydroxy-13-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-3-(oxolan-3-yl)propan-2-one;methanol;2-methoxypropan-1-amine
CID 177180451
2-[2-[2-[2-[4-[[(Z)-but-2-enoyl]-formylamino]butanoylamino]ethoxy]ethoxy]ethoxy]acetic acid
CID 167261936
(2S)-2-ethyl-5-methylideneoxane;2-hydroxypropoxy thiohypoiodite;1-[(2S,9R,12S,14R)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one
CID 144858274
[4-[[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(2S)-2-hydroxy-3-[(4S,5S)-5-methyl-4-[3-[(1R,2S,4R,7S,10S,13S)-13-[2-[(2S)-4-methylideneoxolan-2-yl]ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-2-oxopropyl]oxolan-2-yl]propyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 170440657
1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methylpyrrolidin-3-yl]propan-2-one
CID 144858225
1-[(4R,4aR,6R,8aS)-4-hydroxy-2-[(1R,3R)-1-hydroxy-3-methoxy-5-[(2S)-4-methylideneoxolan-2-yl]pentyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]-3-[(2S,3S)-2-methyloxolan-3-yl]propan-2-one
CID 126695390
1-[(7S,11R,13R)-1,8-dihydroxy-13-[2-(4-methylideneoxolan-2-yl)ethyl]-6,10,14-trioxatetracyclo[7.6.0.02,7.011,15]pentadecan-5-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one
CID 139316252
tert-butyl N-[2-[2-[2-[[(2S)-2-hydroxy-3-[(1R,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,28S,29R,31R,32S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]-methylamino]ethoxy]ethoxy]ethyl]carbamate
CID 177028583
5-methyl-1-(oxolan-3-yl)hexan-2-one
CID 103986168
1-[5-(2,3-dihydroxypropyl)-2-[[(4R)-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-3-[(2S,9R,12S,14R)-12-[2-(5-ethyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one
CID 144858221

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-N-formyl-N-[3-[2-[2-[2-[2-hydroxypropyl(methyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]but-2-enamide;1-[6-hydroxy-4-[3-hydroxy-5-(4-methylideneoxolan-2-yl)pentyl]-2,8-dioxatricyclo[5.4.0.03,5]undecan-9-yl]-3-(oxolan-3-yl)propan-2-one;methanol;4-methyl-3-methylideneoxane?
The IUPAC name of ethane;(Z)-N-formyl-N-[3-[2-[2-[2-[2-hydroxypropyl(methyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]but-2-enamide;1-[6-hydroxy-4-[3-hydroxy-5-(4-methylideneoxolan-2-yl)pentyl]-2,8-dioxatricyclo[5.4.0.03,5]undecan-9-yl]-3-(oxolan-3-yl)propan-2-one;methanol;4-methyl-3-methylideneoxane (CID 177028561) is ethane;(Z)-N-formyl-N-[3-[2-[2-[2-[2-hydroxypropyl(methyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]but-2-enamide;1-[6-hydroxy-4-[3-hydroxy-5-(4-methylideneoxolan-2-yl)pentyl]-2,8-dioxatricyclo[5.4.0.03,5]undecan-9-yl]-3-(oxolan-3-yl)propan-2-one;methanol;4-methyl-3-methylideneoxane.
What is the SMILES notation for ethane;(Z)-N-formyl-N-[3-[2-[2-[2-[2-hydroxypropyl(methyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]but-2-enamide;1-[6-hydroxy-4-[3-hydroxy-5-(4-methylideneoxolan-2-yl)pentyl]-2,8-dioxatricyclo[5.4.0.03,5]undecan-9-yl]-3-(oxolan-3-yl)propan-2-one;methanol;4-methyl-3-methylideneoxane?
The canonical SMILES for ethane;(Z)-N-formyl-N-[3-[2-[2-[2-[2-hydroxypropyl(methyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]but-2-enamide;1-[6-hydroxy-4-[3-hydroxy-5-(4-methylideneoxolan-2-yl)pentyl]-2,8-dioxatricyclo[5.4.0.03,5]undecan-9-yl]-3-(oxolan-3-yl)propan-2-one;methanol;4-methyl-3-methylideneoxane is C/C=C\C(=O)N(C=O)CCC(=O)NCCOCCOCCN(C)CC(C)O.C=C1COC(CCC(O)CCC2C3OC4CCC(CC(=O)CC5CCOC5)OC4C(O)C23)C1.C=C1COCCC1C.CC.CO.
What is the InChIKey of ethane;(Z)-N-formyl-N-[3-[2-[2-[2-[2-hydroxypropyl(methyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]but-2-enamide;1-[6-hydroxy-4-[3-hydroxy-5-(4-methylideneoxolan-2-yl)pentyl]-2,8-dioxatricyclo[5.4.0.03,5]undecan-9-yl]-3-(oxolan-3-yl)propan-2-one;methanol;4-methyl-3-methylideneoxane?
The InChIKey is ZAYZUSHAWHJUMM-HUIVKAEKSA-N. The full InChI is InChI=1S/C26H40O7.C18H33N3O6.C7H12O.C2H6.CH4O/c1-15-10-19(31-13-15)4-2-17(27)3-6-21-23-24(29)26-22(33-25(21)23)7-5-20(32-26)12-18(28)11-16-8-9-30-14-16;1-4-5-18(25)21(15-22)8-6-17(24)19-7-10-26-12-13-27-11-9-20(3)14-16(2)23;1-6-3-4-8-5-7(6)2;2*1-2/h16-17,19-27,29H,1-14H2;4-5,15-16,23H,6-14H2,1-3H3,(H,19,24);6H,2-5H2,1H3;1-2H3;2H,1H3/b;5-4-;;;.
What are the key properties of ethane;(Z)-N-formyl-N-[3-[2-[2-[2-[2-hydroxypropyl(methyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]but-2-enamide;1-[6-hydroxy-4-[3-hydroxy-5-(4-methylideneoxolan-2-yl)pentyl]-2,8-dioxatricyclo[5.4.0.03,5]undecan-9-yl]-3-(oxolan-3-yl)propan-2-one;methanol;4-methyl-3-methylideneoxane?
ethane;(Z)-N-formyl-N-[3-[2-[2-[2-[2-hydroxypropyl(methyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]but-2-enamide;1-[6-hydroxy-4-[3-hydroxy-5-(4-methylideneoxolan-2-yl)pentyl]-2,8-dioxatricyclo[5.4.0.03,5]undecan-9-yl]-3-(oxolan-3-yl)propan-2-one;methanol;4-methyl-3-methylideneoxane has a molecular weight of 1026.36 g/mol, XLogP of 4.19, 26 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-N-formyl-N-[3-[2-[2-[2-[2-hydroxypropyl(methyl)amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]but-2-enamide;1-[6-hydroxy-4-[3-hydroxy-5-(4-methylideneoxolan-2-yl)pentyl]-2,8-dioxatricyclo[5.4.0.03,5]undecan-9-yl]-3-(oxolan-3-yl)propan-2-one;methanol;4-methyl-3-methylideneoxane is sourced from PubChem (CID 177028561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).