ethane;1-[4-[2-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol

C27H42O5 — CID 143919845

IUPACethane;1-[4-[2-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
SMILESCC.CCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(C)C)cc2)cc1
InChIInChI=1S/C25H36O5.C2H6/c1-6-21(26)15-29-23-11-7-19(8-12-23)25(4,5)20-9-13-24(14-10-20)30-17-22(27)16-28-18(2)3;1-2/h7-14,18,21-22,26-27H,6,15-17H2,1-5H3;1-2H3
InChIKeyXCERHDWQGLHIJL-UHFFFAOYSA-N
MW446.63 g/mol
LogP5.35
Rot. Bonds12

About ethane;1-[4-[2-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol

ethane;1-[4-[2-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol (PubChem CID 143919845) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is ethane;1-[4-[2-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol.

Molecular Properties

Compound Nameethane;1-[4-[2-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
PubChem CID143919845
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Nameethane;1-[4-[2-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
SMILESCC.CCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(C)C)cc2)cc1
InChIInChI=1S/C25H36O5.C2H6/c1-6-21(26)15-29-23-11-7-19(8-12-23)25(4,5)20-9-13-24(14-10-20)30-17-22(27)16-28-18(2)3;1-2/h7-14,18,21-22,26-27H,6,15-17H2,1-5H3;1-2H3
InChIKeyXCERHDWQGLHIJL-UHFFFAOYSA-N
XLogP5.35
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-[4-(2,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
CID 159432650
(2S)-1-[4-[2-[4-[(2S)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974246
(2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974245
(2R)-1-[4-[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol
CID 90381423
1-[4-[2-[4-(thiiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
CID 22975905
1-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
CID 21335752
1-fluoro-3-[4-[2-[4-(2-hydroxy-3-phosphanylpropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 143919875
1,3-bis[4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 20661045
3-[4-[2-[4-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 59087331
1-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]butan-2-ol
CID 157198404
4-[3-[4-[2-[4-[3-(4-formylphenoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]benzaldehyde
CID 100967393
1-ethenoxy-3-[4-[2-[4-(3-ethenoxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 69463791

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-[2-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol?
The IUPAC name of ethane;1-[4-[2-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol (CID 143919845) is ethane;1-[4-[2-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol.
What is the SMILES notation for ethane;1-[4-[2-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol?
The canonical SMILES for ethane;1-[4-[2-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol is CC.CCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(C)C)cc2)cc1.
What is the InChIKey of ethane;1-[4-[2-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol?
The InChIKey is XCERHDWQGLHIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O5.C2H6/c1-6-21(26)15-29-23-11-7-19(8-12-23)25(4,5)20-9-13-24(14-10-20)30-17-22(27)16-28-18(2)3;1-2/h7-14,18,21-22,26-27H,6,15-17H2,1-5H3;1-2H3.
What are the key properties of ethane;1-[4-[2-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol?
ethane;1-[4-[2-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol has a molecular weight of 446.63 g/mol, XLogP of 5.35, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-[2-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol is sourced from PubChem (CID 143919845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).