[4-(2-phenylpropan-2-yl)phenoxy]methanediol

C16H18O3 — CID 134502712

IUPAC[4-(2-phenylpropan-2-yl)phenoxy]methanediol
SMILESCC(C)(c1ccccc1)c1ccc(OC(O)O)cc1
InChIInChI=1S/C16H18O3/c1-16(2,12-6-4-3-5-7-12)13-8-10-14(11-9-13)19-15(17)18/h3-11,15,17-18H,1-2H3
InChIKeyZQLMJKGACPAINO-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.66
Rot. Bonds4

About [4-(2-phenylpropan-2-yl)phenoxy]methanediol

[4-(2-phenylpropan-2-yl)phenoxy]methanediol (PubChem CID 134502712) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is [4-(2-phenylpropan-2-yl)phenoxy]methanediol.

Molecular Properties

Compound Name[4-(2-phenylpropan-2-yl)phenoxy]methanediol
PubChem CID134502712
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name[4-(2-phenylpropan-2-yl)phenoxy]methanediol
SMILESCC(C)(c1ccccc1)c1ccc(OC(O)O)cc1
InChIInChI=1S/C16H18O3/c1-16(2,12-6-4-3-5-7-12)13-8-10-14(11-9-13)19-15(17)18/h3-11,15,17-18H,1-2H3
InChIKeyZQLMJKGACPAINO-UHFFFAOYSA-N
XLogP2.66
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[4-(3-hydroxy-1-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-1-ol
CID 3035140
trihydroxy-[4-(2-phenylpropan-2-yl)phenyl]phosphanium
CID 175105136
2-phenylpropan-2-ylbenzene
CID 13065
1-[2-hydroxypropyl-[2-[2-hydroxypropyl-[2-[4-(2-phenylpropan-2-yl)phenoxy]propyl]amino]ethyl]amino]propan-2-ol
CID 166667960
(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
2-[4-[2-[4-(1-carboxyethoxy)phenyl]propan-2-yl]phenoxy]propanoic acid
CID 110193293
1-phenyl-1-(4-propan-2-yloxyphenyl)ethanol
CID 62795392
(2S)-1-amino-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
CID 9159184
1-methoxy-4-[4-(2-phenylpropan-2-yl)phenoxy]benzene
CID 175430407
2-[4-(2-phenylpropan-2-yl)phenoxy]phenol
CID 57058375
4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenol
CID 21466220

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylpropan-2-yl)phenoxy]methanediol?
The IUPAC name of [4-(2-phenylpropan-2-yl)phenoxy]methanediol (CID 134502712) is [4-(2-phenylpropan-2-yl)phenoxy]methanediol.
What is the SMILES notation for [4-(2-phenylpropan-2-yl)phenoxy]methanediol?
The canonical SMILES for [4-(2-phenylpropan-2-yl)phenoxy]methanediol is CC(C)(c1ccccc1)c1ccc(OC(O)O)cc1.
What is the InChIKey of [4-(2-phenylpropan-2-yl)phenoxy]methanediol?
The InChIKey is ZQLMJKGACPAINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-16(2,12-6-4-3-5-7-12)13-8-10-14(11-9-13)19-15(17)18/h3-11,15,17-18H,1-2H3.
What are the key properties of [4-(2-phenylpropan-2-yl)phenoxy]methanediol?
[4-(2-phenylpropan-2-yl)phenoxy]methanediol has a molecular weight of 258.32 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylpropan-2-yl)phenoxy]methanediol is sourced from PubChem (CID 134502712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).