2-(hydroxymethyl)-4-[[3-(6-hydroxy-6-methylheptan-2-yl)phenoxy]methyl]phenol

C22H30O4 — CID 23439703

IUPAC2-(hydroxymethyl)-4-[[3-(6-hydroxy-6-methylheptan-2-yl)phenoxy]methyl]phenol
SMILESCC(CCCC(C)(C)O)c1cccc(OCc2ccc(O)c(CO)c2)c1
InChIInChI=1S/C22H30O4/c1-16(6-5-11-22(2,3)25)18-7-4-8-20(13-18)26-15-17-9-10-21(24)19(12-17)14-23/h4,7-10,12-13,16,23-25H,5-6,11,14-15H2,1-3H3
InChIKeyUSKHWUWDTXUFAG-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.51
Rot. Bonds9

About 2-(hydroxymethyl)-4-[[3-(6-hydroxy-6-methylheptan-2-yl)phenoxy]methyl]phenol

2-(hydroxymethyl)-4-[[3-(6-hydroxy-6-methylheptan-2-yl)phenoxy]methyl]phenol (PubChem CID 23439703) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-[[3-(6-hydroxy-6-methylheptan-2-yl)phenoxy]methyl]phenol.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-[[3-(6-hydroxy-6-methylheptan-2-yl)phenoxy]methyl]phenol
PubChem CID23439703
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name2-(hydroxymethyl)-4-[[3-(6-hydroxy-6-methylheptan-2-yl)phenoxy]methyl]phenol
SMILESCC(CCCC(C)(C)O)c1cccc(OCc2ccc(O)c(CO)c2)c1
InChIInChI=1S/C22H30O4/c1-16(6-5-11-22(2,3)25)18-7-4-8-20(13-18)26-15-17-9-10-21(24)19(12-17)14-23/h4,7-10,12-13,16,23-25H,5-6,11,14-15H2,1-3H3
InChIKeyUSKHWUWDTXUFAG-UHFFFAOYSA-N
XLogP4.51
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 57274135
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CID 87950408
(1R)-1-[3-[(3,4-dimethylphenyl)methoxy]phenyl]ethanol
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(1R)-1-[3-[(4-methylphenyl)methoxy]phenyl]ethanol
CID 63366566
2-methyl-4-[3-[1-(methylamino)ethyl]phenoxy]butan-2-ol
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4-[(3-methylphenoxy)methyl]benzene-1,2-diol
CID 117220373
(1S)-1-[3-[(4-bromophenyl)methoxy]phenyl]ethanol
CID 78933407
1-[3-[(4-iodophenyl)methoxy]phenyl]ethanol
CID 65476801
[2-methoxy-5-[(3-propan-2-ylphenoxy)methyl]phenyl]methanamine
CID 65338351
[(2S)-2-(3-phenylmethoxyphenyl)propyl]phosphonic acid
CID 172834538
[(2R)-2-(3-phenylmethoxyphenyl)propyl]phosphonic acid
CID 172834539
ethyl 2-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]oct-4-enoate
CID 141024320

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-[[3-(6-hydroxy-6-methylheptan-2-yl)phenoxy]methyl]phenol?
The IUPAC name of 2-(hydroxymethyl)-4-[[3-(6-hydroxy-6-methylheptan-2-yl)phenoxy]methyl]phenol (CID 23439703) is 2-(hydroxymethyl)-4-[[3-(6-hydroxy-6-methylheptan-2-yl)phenoxy]methyl]phenol.
What is the SMILES notation for 2-(hydroxymethyl)-4-[[3-(6-hydroxy-6-methylheptan-2-yl)phenoxy]methyl]phenol?
The canonical SMILES for 2-(hydroxymethyl)-4-[[3-(6-hydroxy-6-methylheptan-2-yl)phenoxy]methyl]phenol is CC(CCCC(C)(C)O)c1cccc(OCc2ccc(O)c(CO)c2)c1.
What is the InChIKey of 2-(hydroxymethyl)-4-[[3-(6-hydroxy-6-methylheptan-2-yl)phenoxy]methyl]phenol?
The InChIKey is USKHWUWDTXUFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c1-16(6-5-11-22(2,3)25)18-7-4-8-20(13-18)26-15-17-9-10-21(24)19(12-17)14-23/h4,7-10,12-13,16,23-25H,5-6,11,14-15H2,1-3H3.
What are the key properties of 2-(hydroxymethyl)-4-[[3-(6-hydroxy-6-methylheptan-2-yl)phenoxy]methyl]phenol?
2-(hydroxymethyl)-4-[[3-(6-hydroxy-6-methylheptan-2-yl)phenoxy]methyl]phenol has a molecular weight of 358.48 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-[[3-(6-hydroxy-6-methylheptan-2-yl)phenoxy]methyl]phenol is sourced from PubChem (CID 23439703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).