3-[3-(hydroxymethyl)-4-(3-hydroxyphenyl)-2-methylbutyl]phenol

C18H22O3 — CID 142337153

IUPAC3-[3-(hydroxymethyl)-4-(3-hydroxyphenyl)-2-methylbutyl]phenol
SMILESCC(Cc1cccc(O)c1)C(CO)Cc1cccc(O)c1
InChIInChI=1S/C18H22O3/c1-13(8-14-4-2-6-17(20)10-14)16(12-19)9-15-5-3-7-18(21)11-15/h2-7,10-11,13,16,19-21H,8-9,12H2,1H3
InChIKeyJBVZRBNUNLQVGR-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.13
Rot. Bonds6

About 3-[3-(hydroxymethyl)-4-(3-hydroxyphenyl)-2-methylbutyl]phenol

3-[3-(hydroxymethyl)-4-(3-hydroxyphenyl)-2-methylbutyl]phenol (PubChem CID 142337153) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)-4-(3-hydroxyphenyl)-2-methylbutyl]phenol.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)-4-(3-hydroxyphenyl)-2-methylbutyl]phenol
PubChem CID142337153
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name3-[3-(hydroxymethyl)-4-(3-hydroxyphenyl)-2-methylbutyl]phenol
SMILESCC(Cc1cccc(O)c1)C(CO)Cc1cccc(O)c1
InChIInChI=1S/C18H22O3/c1-13(8-14-4-2-6-17(20)10-14)16(12-19)9-15-5-3-7-18(21)11-15/h2-7,10-11,13,16,19-21H,8-9,12H2,1H3
InChIKeyJBVZRBNUNLQVGR-UHFFFAOYSA-N
XLogP3.13
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-hydroxy-2-methylpentyl)phenol
CID 19426978
3-(2-sulfanylpropyl)phenol
CID 115013475
3-(2-fluoro-3-hydroxypropyl)phenol
CID 105434418
3-(3-amino-2-methyl-3-phenylpropyl)phenol
CID 113460077
(2S,3S,4S,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol;(2S,3R,4R,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol
CID 172869203
3-(2-nitropropyl)phenol
CID 55250663
benzene-1,3-diol;propane-1,2-diol
CID 158855100
(2R)-2-[(3-hydroxyphenyl)methyl]-3-methylbutanoic acid
CID 90059046
2-(aminomethyl)-3-methyl-4-(3-methylsulfonylphenyl)butan-1-ol
CID 83926423
(2R)-2-benzyl-3-methylpentan-1-ol
CID 15214035
3-[2-(4-aminophenyl)propyl]phenol
CID 70385210
3-(3-hydroxyphenyl)-2-methylpropane-1-sulfonic acid
CID 115037807

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)-4-(3-hydroxyphenyl)-2-methylbutyl]phenol?
The IUPAC name of 3-[3-(hydroxymethyl)-4-(3-hydroxyphenyl)-2-methylbutyl]phenol (CID 142337153) is 3-[3-(hydroxymethyl)-4-(3-hydroxyphenyl)-2-methylbutyl]phenol.
What is the SMILES notation for 3-[3-(hydroxymethyl)-4-(3-hydroxyphenyl)-2-methylbutyl]phenol?
The canonical SMILES for 3-[3-(hydroxymethyl)-4-(3-hydroxyphenyl)-2-methylbutyl]phenol is CC(Cc1cccc(O)c1)C(CO)Cc1cccc(O)c1.
What is the InChIKey of 3-[3-(hydroxymethyl)-4-(3-hydroxyphenyl)-2-methylbutyl]phenol?
The InChIKey is JBVZRBNUNLQVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-13(8-14-4-2-6-17(20)10-14)16(12-19)9-15-5-3-7-18(21)11-15/h2-7,10-11,13,16,19-21H,8-9,12H2,1H3.
What are the key properties of 3-[3-(hydroxymethyl)-4-(3-hydroxyphenyl)-2-methylbutyl]phenol?
3-[3-(hydroxymethyl)-4-(3-hydroxyphenyl)-2-methylbutyl]phenol has a molecular weight of 286.37 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)-4-(3-hydroxyphenyl)-2-methylbutyl]phenol is sourced from PubChem (CID 142337153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).