1-(1,3-benzodioxol-5-yl)hex-5-en-3-ol

C13H16O3 — CID 122677545

IUPAC1-(1,3-benzodioxol-5-yl)hex-5-en-3-ol
SMILESC=CCC(O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H16O3/c1-2-3-11(14)6-4-10-5-7-12-13(8-10)16-9-15-12/h2,5,7-8,11,14H,1,3-4,6,9H2
InChIKeyWQZJKVWUPFFMPN-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.28
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)hex-5-en-3-ol (PubChem CID 122677545) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)hex-5-en-3-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)hex-5-en-3-ol
PubChem CID122677545
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name1-(1,3-benzodioxol-5-yl)hex-5-en-3-ol
SMILESC=CCC(O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H16O3/c1-2-3-11(14)6-4-10-5-7-12-13(8-10)16-9-15-12/h2,5,7-8,11,14H,1,3-4,6,9H2
InChIKeyWQZJKVWUPFFMPN-UHFFFAOYSA-N
XLogP2.28
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.28
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

N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-en-2-amine
CID 115890316
5-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid
CID 82084023
1-(1,3-benzodioxol-5-yl)-5-propoxyhexan-3-ol
CID 178114075
5-hept-6-enyl-1,3-benzodioxole
CID 18786525
ethanol;5-prop-2-enyl-1,3-benzodioxole
CID 175326771
3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol
CID 163584472
(2R)-3-(1,3-benzodioxol-5-yl)propane-1,2-diol
CID 10932365
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]hex-5-en-2-ol
CID 93164394
N-(1,3-benzodioxol-5-ylmethyl)-N-prop-2-enylprop-2-en-1-amine
CID 15932105
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid
CID 79729013
5-(3,6,7-trimethyloct-6-enyl)-1,3-benzodioxole
CID 142470151

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)hex-5-en-3-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)hex-5-en-3-ol (CID 122677545) is 1-(1,3-benzodioxol-5-yl)hex-5-en-3-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)hex-5-en-3-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)hex-5-en-3-ol is C=CCC(O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)hex-5-en-3-ol?
The InChIKey is WQZJKVWUPFFMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-3-11(14)6-4-10-5-7-12-13(8-10)16-9-15-12/h2,5,7-8,11,14H,1,3-4,6,9H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)hex-5-en-3-ol?
1-(1,3-benzodioxol-5-yl)hex-5-en-3-ol has a molecular weight of 220.27 g/mol, XLogP of 2.28, 5 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)hex-5-en-3-ol is sourced from PubChem (CID 122677545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).