4-[4-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol

C17H22O3 — CID 62383035

IUPAC4-[4-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc(COCC2CCOCC2)cc1
InChIInChI=1S/C17H22O3/c18-10-2-1-3-15-4-6-16(7-5-15)13-20-14-17-8-11-19-12-9-17/h4-7,17-18H,2,8-14H2
InChIKeyDWTPWCALJDBJTD-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.36
Rot. Bonds5

About 4-[4-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol

4-[4-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol (PubChem CID 62383035) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-[4-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol
PubChem CID62383035
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name4-[4-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc(COCC2CCOCC2)cc1
InChIInChI=1S/C17H22O3/c18-10-2-1-3-15-4-6-16(7-5-15)13-20-14-17-8-11-19-12-9-17/h4-7,17-18H,2,8-14H2
InChIKeyDWTPWCALJDBJTD-UHFFFAOYSA-N
XLogP2.36
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.36
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 4-[4-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol (CID 62383035) is 4-[4-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol is OCCC#Cc1ccc(COCC2CCOCC2)cc1.
What is the InChIKey of 4-[4-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol?
The InChIKey is DWTPWCALJDBJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c18-10-2-1-3-15-4-6-16(7-5-15)13-20-14-17-8-11-19-12-9-17/h4-7,17-18H,2,8-14H2.
What are the key properties of 4-[4-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol?
4-[4-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol has a molecular weight of 274.36 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 62383035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).