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

C12H12O3 — CID 134862576

IUPAC4-(1,3-benzodioxol-5-yl)-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc2c(c1)OCO2
InChIInChI=1S/C12H12O3/c1-12(2,13)6-5-9-3-4-10-11(7-9)15-8-14-10/h3-4,7,13H,8H2,1-2H3
InChIKeyNDJCPZIUTZOELW-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.54
Rot. Bonds

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

4-(1,3-benzodioxol-5-yl)-2-methylbut-3-yn-2-ol (PubChem CID 134862576) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-methylbut-3-yn-2-ol
PubChem CID134862576
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc2c(c1)OCO2
InChIInChI=1S/C12H12O3/c1-12(2,13)6-5-9-3-4-10-11(7-9)15-8-14-10/h3-4,7,13H,8H2,1-2H3
InChIKeyNDJCPZIUTZOELW-UHFFFAOYSA-N
XLogP1.54
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.54
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

N-(1,3-benzodioxol-5-yl)-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide
CID 755409
2-(1,3-benzodioxol-5-yl)ethynyl-trimethylsilane
CID 10911026
3-(1,3-benzodioxol-5-yl)prop-2-yn-1-ol
CID 11137646
5-(2-phenylethynyl)-1,3-benzodioxole
CID 101498282
7-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine
CID 69292433
2-(1,3-benzodioxol-5-yl)propan-2-ol
CID 11819632
5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole
CID 71360276
5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459548
5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole
CID 171920415
4-(1,3-benzodioxol-5-yl)but-3-ynoic acid
CID 83700882
5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 153359991
5-(4-chlorobut-1-ynyl)-1,3-benzodioxole
CID 170467885

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-methylbut-3-yn-2-ol (CID 134862576) is 4-(1,3-benzodioxol-5-yl)-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-methylbut-3-yn-2-ol?
The InChIKey is NDJCPZIUTZOELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-12(2,13)6-5-9-3-4-10-11(7-9)15-8-14-10/h3-4,7,13H,8H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-methylbut-3-yn-2-ol?
4-(1,3-benzodioxol-5-yl)-2-methylbut-3-yn-2-ol has a molecular weight of 204.22 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 134862576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).