1-methoxy-4-(methoxymethyl)-2-methyl-6-(3-methylphenyl)hex-5-yne-2,4-diol

C17H24O4 — CID 167219180

IUPAC1-methoxy-4-(methoxymethyl)-2-methyl-6-(3-methylphenyl)hex-5-yne-2,4-diol
SMILESCOCC(C)(O)CC(O)(C#Cc1cccc(C)c1)COC
InChIInChI=1S/C17H24O4/c1-14-6-5-7-15(10-14)8-9-17(19,13-21-4)11-16(2,18)12-20-3/h5-7,10,18-19H,11-13H2,1-4H3
InChIKeyIYRJAWGFXHVTMB-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.51
Rot. Bonds6

About 1-methoxy-4-(methoxymethyl)-2-methyl-6-(3-methylphenyl)hex-5-yne-2,4-diol

1-methoxy-4-(methoxymethyl)-2-methyl-6-(3-methylphenyl)hex-5-yne-2,4-diol (PubChem CID 167219180) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-methoxy-4-(methoxymethyl)-2-methyl-6-(3-methylphenyl)hex-5-yne-2,4-diol.

Molecular Properties

Compound Name1-methoxy-4-(methoxymethyl)-2-methyl-6-(3-methylphenyl)hex-5-yne-2,4-diol
PubChem CID167219180
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name1-methoxy-4-(methoxymethyl)-2-methyl-6-(3-methylphenyl)hex-5-yne-2,4-diol
SMILESCOCC(C)(O)CC(O)(C#Cc1cccc(C)c1)COC
InChIInChI=1S/C17H24O4/c1-14-6-5-7-15(10-14)8-9-17(19,13-21-4)11-16(2,18)12-20-3/h5-7,10,18-19H,11-13H2,1-4H3
InChIKeyIYRJAWGFXHVTMB-UHFFFAOYSA-N
XLogP1.51
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.51
H-Bond Donors ≤ 52
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 1-methoxy-4-(methoxymethyl)-2-methyl-6-(3-methylphenyl)hex-5-yne-2,4-diol?
The IUPAC name of 1-methoxy-4-(methoxymethyl)-2-methyl-6-(3-methylphenyl)hex-5-yne-2,4-diol (CID 167219180) is 1-methoxy-4-(methoxymethyl)-2-methyl-6-(3-methylphenyl)hex-5-yne-2,4-diol.
What is the SMILES notation for 1-methoxy-4-(methoxymethyl)-2-methyl-6-(3-methylphenyl)hex-5-yne-2,4-diol?
The canonical SMILES for 1-methoxy-4-(methoxymethyl)-2-methyl-6-(3-methylphenyl)hex-5-yne-2,4-diol is COCC(C)(O)CC(O)(C#Cc1cccc(C)c1)COC.
What is the InChIKey of 1-methoxy-4-(methoxymethyl)-2-methyl-6-(3-methylphenyl)hex-5-yne-2,4-diol?
The InChIKey is IYRJAWGFXHVTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-14-6-5-7-15(10-14)8-9-17(19,13-21-4)11-16(2,18)12-20-3/h5-7,10,18-19H,11-13H2,1-4H3.
What are the key properties of 1-methoxy-4-(methoxymethyl)-2-methyl-6-(3-methylphenyl)hex-5-yne-2,4-diol?
1-methoxy-4-(methoxymethyl)-2-methyl-6-(3-methylphenyl)hex-5-yne-2,4-diol has a molecular weight of 292.38 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-(methoxymethyl)-2-methyl-6-(3-methylphenyl)hex-5-yne-2,4-diol is sourced from PubChem (CID 167219180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).