4-[[4-(4-hydroxybut-1-ynyl)-3-methylphenoxy]methyl]phenol

C18H18O3 — CID 83137384

IUPAC4-[[4-(4-hydroxybut-1-ynyl)-3-methylphenoxy]methyl]phenol
SMILESCc1cc(OCc2ccc(O)cc2)ccc1C#CCCO
InChIInChI=1S/C18H18O3/c1-14-12-18(10-7-16(14)4-2-3-11-19)21-13-15-5-8-17(20)9-6-15/h5-10,12,19-20H,3,11,13H2,1H3
InChIKeyDYQVUPSAPKZWGA-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.01
Rot. Bonds4

About 4-[[4-(4-hydroxybut-1-ynyl)-3-methylphenoxy]methyl]phenol

4-[[4-(4-hydroxybut-1-ynyl)-3-methylphenoxy]methyl]phenol (PubChem CID 83137384) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[[4-(4-hydroxybut-1-ynyl)-3-methylphenoxy]methyl]phenol.

Molecular Properties

Compound Name4-[[4-(4-hydroxybut-1-ynyl)-3-methylphenoxy]methyl]phenol
PubChem CID83137384
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name4-[[4-(4-hydroxybut-1-ynyl)-3-methylphenoxy]methyl]phenol
SMILESCc1cc(OCc2ccc(O)cc2)ccc1C#CCCO
InChIInChI=1S/C18H18O3/c1-14-12-18(10-7-16(14)4-2-3-11-19)21-13-15-5-8-17(20)9-6-15/h5-10,12,19-20H,3,11,13H2,1H3
InChIKeyDYQVUPSAPKZWGA-UHFFFAOYSA-N
XLogP3.01
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-methyl-4-phenylmethoxyphenyl)but-3-yn-1-ol
CID 83134790
3-[4-[(4-ethylphenyl)methoxy]-2-methylphenyl]prop-2-yn-1-ol
CID 83137255
4-(4-hexoxy-2-methylphenyl)but-3-yn-1-ol
CID 83135333
4-[4-(2-ethoxyethoxy)-2-methylphenyl]but-3-yn-1-ol
CID 83134632
4-[2-methyl-4-(2-methylbutoxy)phenyl]but-3-yn-1-ol
CID 83135257
3-[4-[(4-chlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine
CID 83134488
4-(2,4-dimethylphenyl)but-3-yn-1-ol
CID 60801281
4-[4-(2-ethylhexoxy)-2-methylphenyl]but-3-yn-1-ol
CID 83137393
4-(4-cyclohexyloxy-2-methylphenyl)but-3-yn-1-ol
CID 83134165
1,2-dichloro-4-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]benzene
CID 83137539
4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]but-3-yn-1-ol
CID 60800953
1-ethynyl-2-methyl-4-phenylmethoxybenzene
CID 146673536

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-hydroxybut-1-ynyl)-3-methylphenoxy]methyl]phenol?
The IUPAC name of 4-[[4-(4-hydroxybut-1-ynyl)-3-methylphenoxy]methyl]phenol (CID 83137384) is 4-[[4-(4-hydroxybut-1-ynyl)-3-methylphenoxy]methyl]phenol.
What is the SMILES notation for 4-[[4-(4-hydroxybut-1-ynyl)-3-methylphenoxy]methyl]phenol?
The canonical SMILES for 4-[[4-(4-hydroxybut-1-ynyl)-3-methylphenoxy]methyl]phenol is Cc1cc(OCc2ccc(O)cc2)ccc1C#CCCO.
What is the InChIKey of 4-[[4-(4-hydroxybut-1-ynyl)-3-methylphenoxy]methyl]phenol?
The InChIKey is DYQVUPSAPKZWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-14-12-18(10-7-16(14)4-2-3-11-19)21-13-15-5-8-17(20)9-6-15/h5-10,12,19-20H,3,11,13H2,1H3.
What are the key properties of 4-[[4-(4-hydroxybut-1-ynyl)-3-methylphenoxy]methyl]phenol?
4-[[4-(4-hydroxybut-1-ynyl)-3-methylphenoxy]methyl]phenol has a molecular weight of 282.34 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-hydroxybut-1-ynyl)-3-methylphenoxy]methyl]phenol is sourced from PubChem (CID 83137384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).