3-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-methylphenyl]prop-2-yn-1-ol

C19H18O2 — CID 66395253

IUPAC3-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-methylphenyl]prop-2-yn-1-ol
SMILESCc1cc(C#CCO)ccc1OCC1Cc2ccccc21
InChIInChI=1S/C19H18O2/c1-14-11-15(5-4-10-20)8-9-19(14)21-13-17-12-16-6-2-3-7-18(16)17/h2-3,6-9,11,17,20H,10,12-13H2,1H3
InChIKeyROZICLLHHYFZME-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.06
Rot. Bonds3

About 3-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-methylphenyl]prop-2-yn-1-ol

3-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-methylphenyl]prop-2-yn-1-ol (PubChem CID 66395253) has the molecular formula C19H18O2 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-methylphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-methylphenyl]prop-2-yn-1-ol
PubChem CID66395253
Molecular FormulaC19H18O2
Molecular Weight278.35 g/mol
Exact Mass278.13
IUPAC Name3-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-methylphenyl]prop-2-yn-1-ol
SMILESCc1cc(C#CCO)ccc1OCC1Cc2ccccc21
InChIInChI=1S/C19H18O2/c1-14-11-15(5-4-10-20)8-9-19(14)21-13-17-12-16-6-2-3-7-18(16)17/h2-3,6-9,11,17,20H,10,12-13H2,1H3
InChIKeyROZICLLHHYFZME-UHFFFAOYSA-N
XLogP3.06
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-methylphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-methylphenyl]prop-2-yn-1-ol (CID 66395253) is 3-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-methylphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-methylphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-methylphenyl]prop-2-yn-1-ol is Cc1cc(C#CCO)ccc1OCC1Cc2ccccc21.
What is the InChIKey of 3-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-methylphenyl]prop-2-yn-1-ol?
The InChIKey is ROZICLLHHYFZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2/c1-14-11-15(5-4-10-20)8-9-19(14)21-13-17-12-16-6-2-3-7-18(16)17/h2-3,6-9,11,17,20H,10,12-13H2,1H3.
What are the key properties of 3-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-methylphenyl]prop-2-yn-1-ol?
3-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-methylphenyl]prop-2-yn-1-ol has a molecular weight of 278.35 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-methylphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 66395253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).