ethane;1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethane-1,2-diol;3-[[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid;2-methylpropane

C32H69NO11 — CID 144829391

IUPACethane;1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethane-1,2-diol;3-[[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid;2-methylpropane
SMILESCC.CC(C)(C)CC(CO)OC(COC(=O)NCCC(=O)O)OC(C)(C)C.CC(C)(C)CC(CO)OC(O)CO.CC(C)C
InChIInChI=1S/C17H33NO7.C9H20O4.C4H10.C2H6/c1-16(2,3)9-12(10-19)24-14(25-17(4,5)6)11-23-15(22)18-8-7-13(20)21;1-9(2,3)4-7(5-10)13-8(12)6-11;1-4(2)3;1-2/h12,14,19H,7-11H2,1-6H3,(H,18,22)(H,20,21);7-8,10-12H,4-6H2,1-3H3;4H,1-3H3;1-2H3
InChIKeyHQXPHOLLMGJZAC-UHFFFAOYSA-N
MW643.90 g/mol
LogP4.94
Rot. Bonds15

About ethane;1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethane-1,2-diol;3-[[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid;2-methylpropane

ethane;1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethane-1,2-diol;3-[[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid;2-methylpropane (PubChem CID 144829391) has the molecular formula C32H69NO11 and a molecular weight of 643.90 g/mol. Its IUPAC name is ethane;1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethane-1,2-diol;3-[[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid;2-methylpropane.

Molecular Properties

Compound Nameethane;1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethane-1,2-diol;3-[[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid;2-methylpropane
PubChem CID144829391
Molecular FormulaC32H69NO11
Molecular Weight643.90 g/mol
Exact Mass643.49
IUPAC Nameethane;1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethane-1,2-diol;3-[[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid;2-methylpropane
SMILESCC.CC(C)(C)CC(CO)OC(COC(=O)NCCC(=O)O)OC(C)(C)C.CC(C)(C)CC(CO)OC(O)CO.CC(C)C
InChIInChI=1S/C17H33NO7.C9H20O4.C4H10.C2H6/c1-16(2,3)9-12(10-19)24-14(25-17(4,5)6)11-23-15(22)18-8-7-13(20)21;1-9(2,3)4-7(5-10)13-8(12)6-11;1-4(2)3;1-2/h12,14,19H,7-11H2,1-6H3,(H,18,22)(H,20,21);7-8,10-12H,4-6H2,1-3H3;4H,1-3H3;1-2H3
InChIKeyHQXPHOLLMGJZAC-UHFFFAOYSA-N
XLogP4.94
TPSA184.24 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.90
LogP ≤ 54.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethane;1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethane-1,2-diol;3-[[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid;2-methylpropane with MolForge

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Related Compounds

3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid
CID 139375918
ethane;[2-[1-(ethylamino)-2-hydroxyethoxy]-2-[(2-methylpropan-2-yl)oxy]ethyl] N-[3-[2-(3-hydroxypropanoylamino)ethylamino]-3-oxopropyl]carbamate
CID 144829353
3-[2-(2-hydroxy-1-methoxyethoxy)butoxycarbonylamino]propanoic acid
CID 122451526
3-(2,3-dihydroxypropoxycarbonylamino)propanoic acid
CID 155479234
5-[2-[1-hydroxy-7-[2-hydroxy-1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethoxy]-4,4,7-trimethyloctan-2-yl]oxy-2-[8-hydroxy-2,5,5-trimethyl-7-[1-[(2-methylpropan-2-yl)oxy]-2-[5-oxo-5-[2-[3-(2-propoxyethoxy)propanoylamino]ethylamino]pentanoyl]oxyethoxy]octan-2-yl]oxyethoxy]-5-oxopentanoic acid
CID 123942858
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-(3-oxobutyl)carbamate
CID 90360417
[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 6-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-ethyl-6-oxohexanoate
CID 123294458
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
3-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]propanoic acid
CID 107471719
ethane;3-(methoxycarbonylamino)propanoic acid
CID 145468285
[(2S)-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate
CID 87120669
[2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate
CID 118930170

Frequently Asked Questions

What is the IUPAC name of ethane;1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethane-1,2-diol;3-[[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid;2-methylpropane?
The IUPAC name of ethane;1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethane-1,2-diol;3-[[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid;2-methylpropane (CID 144829391) is ethane;1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethane-1,2-diol;3-[[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid;2-methylpropane.
What is the SMILES notation for ethane;1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethane-1,2-diol;3-[[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid;2-methylpropane?
The canonical SMILES for ethane;1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethane-1,2-diol;3-[[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid;2-methylpropane is CC.CC(C)(C)CC(CO)OC(COC(=O)NCCC(=O)O)OC(C)(C)C.CC(C)(C)CC(CO)OC(O)CO.CC(C)C.
What is the InChIKey of ethane;1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethane-1,2-diol;3-[[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid;2-methylpropane?
The InChIKey is HQXPHOLLMGJZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO7.C9H20O4.C4H10.C2H6/c1-16(2,3)9-12(10-19)24-14(25-17(4,5)6)11-23-15(22)18-8-7-13(20)21;1-9(2,3)4-7(5-10)13-8(12)6-11;1-4(2)3;1-2/h12,14,19H,7-11H2,1-6H3,(H,18,22)(H,20,21);7-8,10-12H,4-6H2,1-3H3;4H,1-3H3;1-2H3.
What are the key properties of ethane;1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethane-1,2-diol;3-[[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid;2-methylpropane?
ethane;1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethane-1,2-diol;3-[[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid;2-methylpropane has a molecular weight of 643.90 g/mol, XLogP of 4.94, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethane-1,2-diol;3-[[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid;2-methylpropane is sourced from PubChem (CID 144829391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).