3-[7-(ethoxymethyl)benzo[g][1,3]benzodioxol-8-yl]prop-2-yn-1-ol

C17H16O4 — CID 50923471

IUPAC3-[7-(ethoxymethyl)benzo[g][1,3]benzodioxol-8-yl]prop-2-yn-1-ol
SMILESCCOCc1cc2ccc3c(c2cc1C#CCO)OCO3
InChIInChI=1S/C17H16O4/c1-2-19-10-14-8-13-5-6-16-17(21-11-20-16)15(13)9-12(14)4-3-7-18/h5-6,8-9,18H,2,7,10-11H2,1H3
InChIKeyBXOGRPKMCCILNJ-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.45
Rot. Bonds3

About 3-[7-(ethoxymethyl)benzo[g][1,3]benzodioxol-8-yl]prop-2-yn-1-ol

3-[7-(ethoxymethyl)benzo[g][1,3]benzodioxol-8-yl]prop-2-yn-1-ol (PubChem CID 50923471) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-[7-(ethoxymethyl)benzo[g][1,3]benzodioxol-8-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[7-(ethoxymethyl)benzo[g][1,3]benzodioxol-8-yl]prop-2-yn-1-ol
PubChem CID50923471
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name3-[7-(ethoxymethyl)benzo[g][1,3]benzodioxol-8-yl]prop-2-yn-1-ol
SMILESCCOCc1cc2ccc3c(c2cc1C#CCO)OCO3
InChIInChI=1S/C17H16O4/c1-2-19-10-14-8-13-5-6-16-17(21-11-20-16)15(13)9-12(14)4-3-7-18/h5-6,8-9,18H,2,7,10-11H2,1H3
InChIKeyBXOGRPKMCCILNJ-UHFFFAOYSA-N
XLogP2.45
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(7-butylbenzo[g][1,3]benzodioxol-8-yl)prop-2-yn-1-ol
CID 50923469
3-[2-(ethoxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol
CID 65323748
3-(1,3-benzodioxol-5-yl)prop-2-yn-1-ol
CID 11137646
18,20-dioxahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),3,5,7,9,11,15,17(21),22,24-decaene-2,13-diol
CID 86100469
(4-methoxy-1,3-benzodioxol-5-yl)methanamine
CID 21294011
3-[4-(ethoxymethoxy)-2-fluorophenyl]prop-2-yn-1-ol
CID 65369091
[1,3]dioxolo[4,5-i][3]benzazepin-9-one;hydrochloride
CID 172754515
ethyl 5-[[methyl(prop-2-ynyl)amino]methyl]-1,3-benzodioxole-4-carboxylate
CID 10660004
ethyl 3-(4-methyl-1,3-benzodioxol-5-yl)-3-oxopropanoate
CID 70925429
2-(4-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 11127161
1-(1,3-benzodioxol-4-yl)-N-ethoxymethanamine
CID 82710463
[6-(3-trimethylsilylprop-1-ynyl)-1,3-benzodioxol-5-yl]methanol
CID 166442917

Frequently Asked Questions

What is the IUPAC name of 3-[7-(ethoxymethyl)benzo[g][1,3]benzodioxol-8-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[7-(ethoxymethyl)benzo[g][1,3]benzodioxol-8-yl]prop-2-yn-1-ol (CID 50923471) is 3-[7-(ethoxymethyl)benzo[g][1,3]benzodioxol-8-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[7-(ethoxymethyl)benzo[g][1,3]benzodioxol-8-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[7-(ethoxymethyl)benzo[g][1,3]benzodioxol-8-yl]prop-2-yn-1-ol is CCOCc1cc2ccc3c(c2cc1C#CCO)OCO3.
What is the InChIKey of 3-[7-(ethoxymethyl)benzo[g][1,3]benzodioxol-8-yl]prop-2-yn-1-ol?
The InChIKey is BXOGRPKMCCILNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-2-19-10-14-8-13-5-6-16-17(21-11-20-16)15(13)9-12(14)4-3-7-18/h5-6,8-9,18H,2,7,10-11H2,1H3.
What are the key properties of 3-[7-(ethoxymethyl)benzo[g][1,3]benzodioxol-8-yl]prop-2-yn-1-ol?
3-[7-(ethoxymethyl)benzo[g][1,3]benzodioxol-8-yl]prop-2-yn-1-ol has a molecular weight of 284.31 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(ethoxymethyl)benzo[g][1,3]benzodioxol-8-yl]prop-2-yn-1-ol is sourced from PubChem (CID 50923471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).