3-(1,3-benzodioxol-5-yl)prop-2-yn-1-ol

C10H8O3 — CID 11137646

IUPAC3-(1,3-benzodioxol-5-yl)prop-2-yn-1-ol
SMILESOCC#Cc1ccc2c(c1)OCO2
InChIInChI=1S/C10H8O3/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h3-4,6,11H,5,7H2
InChIKeyIDACMXRFNPOSPL-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.76
Rot. Bonds

About 3-(1,3-benzodioxol-5-yl)prop-2-yn-1-ol

3-(1,3-benzodioxol-5-yl)prop-2-yn-1-ol (PubChem CID 11137646) has the molecular formula C10H8O3 and a molecular weight of 176.17 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)prop-2-yn-1-ol
PubChem CID11137646
Molecular FormulaC10H8O3
Molecular Weight176.17 g/mol
Exact Mass176.05
IUPAC Name3-(1,3-benzodioxol-5-yl)prop-2-yn-1-ol
SMILESOCC#Cc1ccc2c(c1)OCO2
InChIInChI=1S/C10H8O3/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h3-4,6,11H,5,7H2
InChIKeyIDACMXRFNPOSPL-UHFFFAOYSA-N
XLogP0.76
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-yl)but-3-ynoic acid
CID 83700882
5-(4-chlorobut-1-ynyl)-1,3-benzodioxole
CID 170467885
5-(2-phenylethynyl)-1,3-benzodioxole
CID 101498282
2-(1,3-benzodioxol-5-yl)ethynyl-trimethylsilane
CID 10911026
4-(1,3-benzodioxol-5-yl)-2-methylbut-3-yn-2-ol
CID 134862576
5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole
CID 71360276
7-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine
CID 69292433
5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole
CID 171920415
5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459548
5-[2-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole
CID 170459710
N-(1,3-benzodioxol-5-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79692605
methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate
CID 170459639

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)prop-2-yn-1-ol?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)prop-2-yn-1-ol (CID 11137646) is 3-(1,3-benzodioxol-5-yl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)prop-2-yn-1-ol?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)prop-2-yn-1-ol is OCC#Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)prop-2-yn-1-ol?
The InChIKey is IDACMXRFNPOSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h3-4,6,11H,5,7H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)prop-2-yn-1-ol?
3-(1,3-benzodioxol-5-yl)prop-2-yn-1-ol has a molecular weight of 176.17 g/mol, XLogP of 0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)prop-2-yn-1-ol is sourced from PubChem (CID 11137646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).