ethane;2-methylpropane;tris(3-phenoxypropane-1,2-diol);propane

C42H78O9 — CID 162110653

IUPACethane;2-methylpropane;tris(3-phenoxypropane-1,2-diol);propane
SMILESCC.CC.CC.CC.CC(C)C.CCC.OCC(O)COc1ccccc1.OCC(O)COc1ccccc1.OCC(O)COc1ccccc1
InChIInChI=1S/3C9H12O3.C4H10.C3H8.4C2H6/c3*10-6-8(11)7-12-9-4-2-1-3-5-9;1-4(2)3;1-3-2;4*1-2/h3*1-5,8,10-11H,6-7H2;4H,1-3H3;3H2,1-2H3;4*1-2H3
InChIKeyZGCKQFZTVQCKML-UHFFFAOYSA-N
MW727.08 g/mol
LogP8.44
Rot. Bonds12

About ethane;2-methylpropane;tris(3-phenoxypropane-1,2-diol);propane

ethane;2-methylpropane;tris(3-phenoxypropane-1,2-diol);propane (PubChem CID 162110653) has the molecular formula C42H78O9 and a molecular weight of 727.08 g/mol. Its IUPAC name is ethane;2-methylpropane;tris(3-phenoxypropane-1,2-diol);propane.

Molecular Properties

Compound Nameethane;2-methylpropane;tris(3-phenoxypropane-1,2-diol);propane
PubChem CID162110653
Molecular FormulaC42H78O9
Molecular Weight727.08 g/mol
Exact Mass726.56
IUPAC Nameethane;2-methylpropane;tris(3-phenoxypropane-1,2-diol);propane
SMILESCC.CC.CC.CC.CC(C)C.CCC.OCC(O)COc1ccccc1.OCC(O)COc1ccccc1.OCC(O)COc1ccccc1
InChIInChI=1S/3C9H12O3.C4H10.C3H8.4C2H6/c3*10-6-8(11)7-12-9-4-2-1-3-5-9;1-4(2)3;1-3-2;4*1-2/h3*1-5,8,10-11H,6-7H2;4H,1-3H3;3H2,1-2H3;4*1-2H3
InChIKeyZGCKQFZTVQCKML-UHFFFAOYSA-N
XLogP8.44
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.08
LogP ≤ 58.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

3-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857
anisole;ethane;methane;bis(3-phenoxypropane-1,2-diol);propane;yttrium
CID 159417970
actinium;3-phenoxypropane-1,2-diol
CID 22981458
ethane;1-phenoxypropan-2-ol;propane
CID 90979198
ethane;1-phenoxypropan-2-ol
CID 90926921
3-(2-hydroxy-3-phenoxypropyl)sulfanylpropane-1,2-diol
CID 10967176
ethane;1-methoxy-3-phenoxypropan-2-ol;naphthalene;propane
CID 91084100
3-[4-[1-[4-(2,3-dihydroxypropoxy)phenyl]ethyl]phenoxy]propane-1,2-diol
CID 139630943
3-[3-(N-phenylanilino)phenoxy]propane-1,2-diol
CID 59739427
3-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]-4-phenylanilino)phenoxy]propane-1,2-diol
CID 58892567
(2R)-1-fluoro-3-phenoxypropan-2-ol
CID 100942917

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylpropane;tris(3-phenoxypropane-1,2-diol);propane?
The IUPAC name of ethane;2-methylpropane;tris(3-phenoxypropane-1,2-diol);propane (CID 162110653) is ethane;2-methylpropane;tris(3-phenoxypropane-1,2-diol);propane.
What is the SMILES notation for ethane;2-methylpropane;tris(3-phenoxypropane-1,2-diol);propane?
The canonical SMILES for ethane;2-methylpropane;tris(3-phenoxypropane-1,2-diol);propane is CC.CC.CC.CC.CC(C)C.CCC.OCC(O)COc1ccccc1.OCC(O)COc1ccccc1.OCC(O)COc1ccccc1.
What is the InChIKey of ethane;2-methylpropane;tris(3-phenoxypropane-1,2-diol);propane?
The InChIKey is ZGCKQFZTVQCKML-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H12O3.C4H10.C3H8.4C2H6/c3*10-6-8(11)7-12-9-4-2-1-3-5-9;1-4(2)3;1-3-2;4*1-2/h3*1-5,8,10-11H,6-7H2;4H,1-3H3;3H2,1-2H3;4*1-2H3.
What are the key properties of ethane;2-methylpropane;tris(3-phenoxypropane-1,2-diol);propane?
ethane;2-methylpropane;tris(3-phenoxypropane-1,2-diol);propane has a molecular weight of 727.08 g/mol, XLogP of 8.44, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylpropane;tris(3-phenoxypropane-1,2-diol);propane is sourced from PubChem (CID 162110653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).