1-(1,3-benzodioxol-5-yl)-4-(1-ethoxyethoxy)but-2-yn-1-ol

C15H18O5 — CID 23050461

IUPAC1-(1,3-benzodioxol-5-yl)-4-(1-ethoxyethoxy)but-2-yn-1-ol
SMILESCCOC(C)OCC#CC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H18O5/c1-3-17-11(2)18-8-4-5-13(16)12-6-7-14-15(9-12)20-10-19-14/h6-7,9,11,13,16H,3,8,10H2,1-2H3
InChIKeyQAFRPZFAEMYFFL-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.85
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-4-(1-ethoxyethoxy)but-2-yn-1-ol

1-(1,3-benzodioxol-5-yl)-4-(1-ethoxyethoxy)but-2-yn-1-ol (PubChem CID 23050461) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-(1-ethoxyethoxy)but-2-yn-1-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-(1-ethoxyethoxy)but-2-yn-1-ol
PubChem CID23050461
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-(1-ethoxyethoxy)but-2-yn-1-ol
SMILESCCOC(C)OCC#CC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H18O5/c1-3-17-11(2)18-8-4-5-13(16)12-6-7-14-15(9-12)20-10-19-14/h6-7,9,11,13,16H,3,8,10H2,1-2H3
InChIKeyQAFRPZFAEMYFFL-UHFFFAOYSA-N
XLogP1.85
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
3-(1,3-benzodioxol-5-yl)-N-methylpentan-2-amine
CID 171532357
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate
CID 167140833
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethoxypentan-1-ol
CID 116711365
1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol
CID 12779709
1,3-benzodioxole-5-carbaldehyde;1,1-diethoxyethane;3,4-dihydroxybenzaldehyde;propane-1,2-diol
CID 173008189
1,3-benzodioxol-5-yl(dimethylamino)methanol
CID 116909534
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
1,3-benzodioxol-5-yl(trimethylsilyl)methanol
CID 12705761
ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate
CID 61499317

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-(1-ethoxyethoxy)but-2-yn-1-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-(1-ethoxyethoxy)but-2-yn-1-ol (CID 23050461) is 1-(1,3-benzodioxol-5-yl)-4-(1-ethoxyethoxy)but-2-yn-1-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-(1-ethoxyethoxy)but-2-yn-1-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-(1-ethoxyethoxy)but-2-yn-1-ol is CCOC(C)OCC#CC(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-(1-ethoxyethoxy)but-2-yn-1-ol?
The InChIKey is QAFRPZFAEMYFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-3-17-11(2)18-8-4-5-13(16)12-6-7-14-15(9-12)20-10-19-14/h6-7,9,11,13,16H,3,8,10H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-(1-ethoxyethoxy)but-2-yn-1-ol?
1-(1,3-benzodioxol-5-yl)-4-(1-ethoxyethoxy)but-2-yn-1-ol has a molecular weight of 278.30 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-(1-ethoxyethoxy)but-2-yn-1-ol is sourced from PubChem (CID 23050461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).