5-(3-methylidenepent-4-yn-2-yl)-1,3-benzodioxole

C13H12O2 — CID 57062627

IUPAC5-(3-methylidenepent-4-yn-2-yl)-1,3-benzodioxole
SMILESC#CC(=C)C(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H12O2/c1-4-9(2)10(3)11-5-6-12-13(7-11)15-8-14-12/h1,5-7,10H,2,8H2,3H3
InChIKeyYOJSUTGNTMVEJO-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.71
Rot. Bonds2

About 5-(3-methylidenepent-4-yn-2-yl)-1,3-benzodioxole

5-(3-methylidenepent-4-yn-2-yl)-1,3-benzodioxole (PubChem CID 57062627) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is 5-(3-methylidenepent-4-yn-2-yl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(3-methylidenepent-4-yn-2-yl)-1,3-benzodioxole
PubChem CID57062627
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Name5-(3-methylidenepent-4-yn-2-yl)-1,3-benzodioxole
SMILESC#CC(=C)C(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H12O2/c1-4-9(2)10(3)11-5-6-12-13(7-11)15-8-14-12/h1,5-7,10H,2,8H2,3H3
InChIKeyYOJSUTGNTMVEJO-UHFFFAOYSA-N
XLogP2.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
5-[1-[1-(1,3-benzodioxol-5-yl)prop-2-ynoxy]prop-2-ynyl]-1,3-benzodioxole
CID 176887945
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol
CID 12779709
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
2,2,3,3-tetradeuterio-6-propan-2-yl-1,4-benzodioxine
CID 88993276
1,3-benzodioxol-5-yl(bromo)methanol
CID 141431420
(1S)-1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol
CID 11651236

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylidenepent-4-yn-2-yl)-1,3-benzodioxole?
The IUPAC name of 5-(3-methylidenepent-4-yn-2-yl)-1,3-benzodioxole (CID 57062627) is 5-(3-methylidenepent-4-yn-2-yl)-1,3-benzodioxole.
What is the SMILES notation for 5-(3-methylidenepent-4-yn-2-yl)-1,3-benzodioxole?
The canonical SMILES for 5-(3-methylidenepent-4-yn-2-yl)-1,3-benzodioxole is C#CC(=C)C(C)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-(3-methylidenepent-4-yn-2-yl)-1,3-benzodioxole?
The InChIKey is YOJSUTGNTMVEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2/c1-4-9(2)10(3)11-5-6-12-13(7-11)15-8-14-12/h1,5-7,10H,2,8H2,3H3.
What are the key properties of 5-(3-methylidenepent-4-yn-2-yl)-1,3-benzodioxole?
5-(3-methylidenepent-4-yn-2-yl)-1,3-benzodioxole has a molecular weight of 200.24 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylidenepent-4-yn-2-yl)-1,3-benzodioxole is sourced from PubChem (CID 57062627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).