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

C10H10O3 — CID 21268

IUPAC1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol
SMILESC=CC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h2-5,8,11H,1,6H2
InChIKeyVVBJNJFYBCLUAH-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.63
Rot. Bonds2

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

1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol (PubChem CID 21268) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol
PubChem CID21268
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol
SMILESC=CC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h2-5,8,11H,1,6H2
InChIKeyVVBJNJFYBCLUAH-UHFFFAOYSA-N
XLogP1.63
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol (CID 21268) is 1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol is C=CC(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol?
The InChIKey is VVBJNJFYBCLUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h2-5,8,11H,1,6H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol?
1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol has a molecular weight of 178.19 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol is sourced from PubChem (CID 21268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).