3-[3-(cyclobutyloxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol

C15H18O3 — CID 62141418

IUPAC3-[3-(cyclobutyloxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol
SMILESCOc1ccc(C#CCO)cc1COC1CCC1
InChIInChI=1S/C15H18O3/c1-17-15-8-7-12(4-3-9-16)10-13(15)11-18-14-5-2-6-14/h7-8,10,14,16H,2,5-6,9,11H2,1H3
InChIKeyDBRMSHYTVWIOAH-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.11
Rot. Bonds4

About 3-[3-(cyclobutyloxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol

3-[3-(cyclobutyloxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol (PubChem CID 62141418) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[3-(cyclobutyloxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-(cyclobutyloxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol
PubChem CID62141418
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name3-[3-(cyclobutyloxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol
SMILESCOc1ccc(C#CCO)cc1COC1CCC1
InChIInChI=1S/C15H18O3/c1-17-15-8-7-12(4-3-9-16)10-13(15)11-18-14-5-2-6-14/h7-8,10,14,16H,2,5-6,9,11H2,1H3
InChIKeyDBRMSHYTVWIOAH-UHFFFAOYSA-N
XLogP2.11
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-(cyclobutyloxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-(cyclobutyloxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol (CID 62141418) is 3-[3-(cyclobutyloxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-(cyclobutyloxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-(cyclobutyloxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol is COc1ccc(C#CCO)cc1COC1CCC1.
What is the InChIKey of 3-[3-(cyclobutyloxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol?
The InChIKey is DBRMSHYTVWIOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-17-15-8-7-12(4-3-9-16)10-13(15)11-18-14-5-2-6-14/h7-8,10,14,16H,2,5-6,9,11H2,1H3.
What are the key properties of 3-[3-(cyclobutyloxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol?
3-[3-(cyclobutyloxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol has a molecular weight of 246.31 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclobutyloxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 62141418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).