3-hex-5-ynoxy-5-methylphenol

C13H16O2 — CID 142382541

IUPAC3-hex-5-ynoxy-5-methylphenol
SMILESC#CCCCCOc1cc(C)cc(O)c1
InChIInChI=1S/C13H16O2/c1-3-4-5-6-7-15-13-9-11(2)8-12(14)10-13/h1,8-10,14H,4-7H2,2H3
InChIKeyOYAHYZMHPWOGMR-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.88
Rot. Bonds5

About 3-hex-5-ynoxy-5-methylphenol

3-hex-5-ynoxy-5-methylphenol (PubChem CID 142382541) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-hex-5-ynoxy-5-methylphenol.

Molecular Properties

Compound Name3-hex-5-ynoxy-5-methylphenol
PubChem CID142382541
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name3-hex-5-ynoxy-5-methylphenol
SMILESC#CCCCCOc1cc(C)cc(O)c1
InChIInChI=1S/C13H16O2/c1-3-4-5-6-7-15-13-9-11(2)8-12(14)10-13/h1,8-10,14H,4-7H2,2H3
InChIKeyOYAHYZMHPWOGMR-UHFFFAOYSA-N
XLogP2.88
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-prop-2-ynoxyphenol
CID 87477485
3-decoxy-5-methylphenol
CID 107679752
3-(3,3-dimethylbutoxy)-5-methylphenol
CID 107679623
3-methyl-5-(3-methylbutoxy)phenol
CID 103847271
5-[4-[3,5-bis[4-(3,5-dihydroxyphenoxy)butoxy]phenoxy]butoxy]benzene-1,3-diol
CID 53305209
3-[2-(3-methoxypropoxy)ethoxy]-5-methylphenol
CID 107679911
2-tert-butyl-5-but-3-ynoxyphenol
CID 54288399
2-hex-5-ynoxy-1,4-dimethylbenzene
CID 82363036
1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
hex-1-yne;3-propoxybicyclo[3.1.0]hexa-1(6),2,4-triene
CID 21485718
3-(2-methoxypropoxy)-5-methylphenol
CID 107680368
4-but-3-ynoxyphenol
CID 43143414

Frequently Asked Questions

What is the IUPAC name of 3-hex-5-ynoxy-5-methylphenol?
The IUPAC name of 3-hex-5-ynoxy-5-methylphenol (CID 142382541) is 3-hex-5-ynoxy-5-methylphenol.
What is the SMILES notation for 3-hex-5-ynoxy-5-methylphenol?
The canonical SMILES for 3-hex-5-ynoxy-5-methylphenol is C#CCCCCOc1cc(C)cc(O)c1.
What is the InChIKey of 3-hex-5-ynoxy-5-methylphenol?
The InChIKey is OYAHYZMHPWOGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-4-5-6-7-15-13-9-11(2)8-12(14)10-13/h1,8-10,14H,4-7H2,2H3.
What are the key properties of 3-hex-5-ynoxy-5-methylphenol?
3-hex-5-ynoxy-5-methylphenol has a molecular weight of 204.27 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-5-ynoxy-5-methylphenol is sourced from PubChem (CID 142382541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).