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

C10H10O3 — CID 11651236

IUPAC(1S)-1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol
SMILESC=C[C@H](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/t8-/m0/s1
InChIKeyVVBJNJFYBCLUAH-QMMMGPOBSA-N
MW178.19 g/mol
LogP1.63
Rot. Bonds2

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

(1S)-1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol (PubChem CID 11651236) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is (1S)-1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name(1S)-1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol
PubChem CID11651236
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name(1S)-1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol
SMILESC=C[C@H](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/t8-/m0/s1
InChIKeyVVBJNJFYBCLUAH-QMMMGPOBSA-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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Related Compounds

(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
1,3-benzodioxol-5-yl(bromo)methanol
CID 141431420
1-(1,3-benzodioxol-5-yl)-2-[bis(prop-2-enyl)amino]ethanol
CID 82216448
[(1S)-1-(1,3-benzodioxol-5-yl)prop-2-enyl] acetate
CID 121493501
1,3-benzodioxol-5-yl(dimethylamino)methanol
CID 116909534
1,3-benzodioxol-5-yl(trimethylsilyl)methanol
CID 12705761
1,3-benzodioxol-5-yl-(3,4-dichlorophenyl)methanol
CID 61082396
(1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol
CID 93182688
(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol
CID 6992913
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
5-[1-(4-methoxyphenyl)prop-2-enyl]-1,3-benzodioxole
CID 141140455
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol?
The IUPAC name of (1S)-1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol (CID 11651236) is (1S)-1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol.
What is the SMILES notation for (1S)-1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol?
The canonical SMILES for (1S)-1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol is C=C[C@H](O)c1ccc2c(c1)OCO2.
What is the InChIKey of (1S)-1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol?
The InChIKey is VVBJNJFYBCLUAH-QMMMGPOBSA-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/t8-/m0/s1.
What are the key properties of (1S)-1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol?
(1S)-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 (1S)-1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol is sourced from PubChem (CID 11651236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).