4-[4-methoxy-2-(oxolan-3-ylmethoxymethyl)phenyl]but-3-yn-1-ol

C17H22O4 — CID 65323803

IUPAC4-[4-methoxy-2-(oxolan-3-ylmethoxymethyl)phenyl]but-3-yn-1-ol
SMILESCOc1ccc(C#CCCO)c(COCC2CCOC2)c1
InChIInChI=1S/C17H22O4/c1-19-17-6-5-15(4-2-3-8-18)16(10-17)13-21-12-14-7-9-20-11-14/h5-6,10,14,18H,3,7-9,11-13H2,1H3
InChIKeyLPPJKGWTVYMLNB-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.98
Rot. Bonds6

About 4-[4-methoxy-2-(oxolan-3-ylmethoxymethyl)phenyl]but-3-yn-1-ol

4-[4-methoxy-2-(oxolan-3-ylmethoxymethyl)phenyl]but-3-yn-1-ol (PubChem CID 65323803) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-[4-methoxy-2-(oxolan-3-ylmethoxymethyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-methoxy-2-(oxolan-3-ylmethoxymethyl)phenyl]but-3-yn-1-ol
PubChem CID65323803
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name4-[4-methoxy-2-(oxolan-3-ylmethoxymethyl)phenyl]but-3-yn-1-ol
SMILESCOc1ccc(C#CCCO)c(COCC2CCOC2)c1
InChIInChI=1S/C17H22O4/c1-19-17-6-5-15(4-2-3-8-18)16(10-17)13-21-12-14-7-9-20-11-14/h5-6,10,14,18H,3,7-9,11-13H2,1H3
InChIKeyLPPJKGWTVYMLNB-UHFFFAOYSA-N
XLogP1.98
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxy-2-(oxolan-3-ylmethoxymethyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-methoxy-2-(oxolan-3-ylmethoxymethyl)phenyl]but-3-yn-1-ol (CID 65323803) is 4-[4-methoxy-2-(oxolan-3-ylmethoxymethyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-methoxy-2-(oxolan-3-ylmethoxymethyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-methoxy-2-(oxolan-3-ylmethoxymethyl)phenyl]but-3-yn-1-ol is COc1ccc(C#CCCO)c(COCC2CCOC2)c1.
What is the InChIKey of 4-[4-methoxy-2-(oxolan-3-ylmethoxymethyl)phenyl]but-3-yn-1-ol?
The InChIKey is LPPJKGWTVYMLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-19-17-6-5-15(4-2-3-8-18)16(10-17)13-21-12-14-7-9-20-11-14/h5-6,10,14,18H,3,7-9,11-13H2,1H3.
What are the key properties of 4-[4-methoxy-2-(oxolan-3-ylmethoxymethyl)phenyl]but-3-yn-1-ol?
4-[4-methoxy-2-(oxolan-3-ylmethoxymethyl)phenyl]but-3-yn-1-ol has a molecular weight of 290.36 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-2-(oxolan-3-ylmethoxymethyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 65323803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).