ethane;phenol;2-phenylpropan-2-ol;4-(2-phenylpropan-2-yl)phenol

C36H52O3 — CID 158640691

IUPACethane;phenol;2-phenylpropan-2-ol;4-(2-phenylpropan-2-yl)phenol
SMILESCC.CC.CC.CC(C)(O)c1ccccc1.CC(C)(c1ccccc1)c1ccc(O)cc1.Oc1ccccc1
InChIInChI=1S/C15H16O.C9H12O.C6H6O.3C2H6/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13;1-9(2,10)8-6-4-3-5-7-8;7-6-4-2-1-3-5-6;3*1-2/h3-11,16H,1-2H3;3-7,10H,1-2H3;1-5,7H;3*1-2H3
InChIKeyIAINIYDOZZRZRQ-UHFFFAOYSA-N
MW532.81 g/mol
LogP10.10
Rot. Bonds3

About ethane;phenol;2-phenylpropan-2-ol;4-(2-phenylpropan-2-yl)phenol

ethane;phenol;2-phenylpropan-2-ol;4-(2-phenylpropan-2-yl)phenol (PubChem CID 158640691) has the molecular formula C36H52O3 and a molecular weight of 532.81 g/mol. Its IUPAC name is ethane;phenol;2-phenylpropan-2-ol;4-(2-phenylpropan-2-yl)phenol.

Molecular Properties

Compound Nameethane;phenol;2-phenylpropan-2-ol;4-(2-phenylpropan-2-yl)phenol
PubChem CID158640691
Molecular FormulaC36H52O3
Molecular Weight532.81 g/mol
Exact Mass532.39
IUPAC Nameethane;phenol;2-phenylpropan-2-ol;4-(2-phenylpropan-2-yl)phenol
SMILESCC.CC.CC.CC(C)(O)c1ccccc1.CC(C)(c1ccccc1)c1ccc(O)cc1.Oc1ccccc1
InChIInChI=1S/C15H16O.C9H12O.C6H6O.3C2H6/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13;1-9(2,10)8-6-4-3-5-7-8;7-6-4-2-1-3-5-6;3*1-2/h3-11,16H,1-2H3;3-7,10H,1-2H3;1-5,7H;3*1-2H3
InChIKeyIAINIYDOZZRZRQ-UHFFFAOYSA-N
XLogP10.10
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.81
LogP ≤ 510.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 87921790
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CID 68577534
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CID 118588949
4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol;ethane
CID 91392325
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CID 71400293
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CID 175301380
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CID 173033429
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CID 20695639

Frequently Asked Questions

What is the IUPAC name of ethane;phenol;2-phenylpropan-2-ol;4-(2-phenylpropan-2-yl)phenol?
The IUPAC name of ethane;phenol;2-phenylpropan-2-ol;4-(2-phenylpropan-2-yl)phenol (CID 158640691) is ethane;phenol;2-phenylpropan-2-ol;4-(2-phenylpropan-2-yl)phenol.
What is the SMILES notation for ethane;phenol;2-phenylpropan-2-ol;4-(2-phenylpropan-2-yl)phenol?
The canonical SMILES for ethane;phenol;2-phenylpropan-2-ol;4-(2-phenylpropan-2-yl)phenol is CC.CC.CC.CC(C)(O)c1ccccc1.CC(C)(c1ccccc1)c1ccc(O)cc1.Oc1ccccc1.
What is the InChIKey of ethane;phenol;2-phenylpropan-2-ol;4-(2-phenylpropan-2-yl)phenol?
The InChIKey is IAINIYDOZZRZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O.C9H12O.C6H6O.3C2H6/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13;1-9(2,10)8-6-4-3-5-7-8;7-6-4-2-1-3-5-6;3*1-2/h3-11,16H,1-2H3;3-7,10H,1-2H3;1-5,7H;3*1-2H3.
What are the key properties of ethane;phenol;2-phenylpropan-2-ol;4-(2-phenylpropan-2-yl)phenol?
ethane;phenol;2-phenylpropan-2-ol;4-(2-phenylpropan-2-yl)phenol has a molecular weight of 532.81 g/mol, XLogP of 10.10, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;phenol;2-phenylpropan-2-ol;4-(2-phenylpropan-2-yl)phenol is sourced from PubChem (CID 158640691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).