[6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methanol

C13H16O4 — CID 66045725

IUPAC[6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methanol
SMILESC=C(CC)COc1cc2c(cc1CO)OCO2
InChIInChI=1S/C13H16O4/c1-3-9(2)7-15-11-5-13-12(16-8-17-13)4-10(11)6-14/h4-5,14H,2-3,6-8H2,1H3
InChIKeyPFJSKLNPPPZFBU-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.25
Rot. Bonds5

About [6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methanol

[6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methanol (PubChem CID 66045725) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is [6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methanol.

Molecular Properties

Compound Name[6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methanol
PubChem CID66045725
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name[6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methanol
SMILESC=C(CC)COc1cc2c(cc1CO)OCO2
InChIInChI=1S/C13H16O4/c1-3-9(2)7-15-11-5-13-12(16-8-17-13)4-10(11)6-14/h4-5,14H,2-3,6-8H2,1H3
InChIKeyPFJSKLNPPPZFBU-UHFFFAOYSA-N
XLogP2.25
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methyl]cyclopropanamine
CID 66047329
[6-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1,3-benzodioxol-5-yl]methanol
CID 55013005
5-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-2,2-dimethylpentanenitrile
CID 65255769
[6-(cyclohexylmethoxy)-1,3-benzodioxol-5-yl]methanol
CID 55012960
[6-(2-pyrazol-1-ylethoxy)-1,3-benzodioxol-5-yl]methanol
CID 55013145
1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-2-methylpropan-2-ol
CID 55012149
1-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106991076
[6-[(4-methylmorpholin-2-yl)methoxy]-1,3-benzodioxol-5-yl]methanol
CID 79172447
[6-[2-(1-methylpiperidin-2-yl)ethoxy]-1,3-benzodioxol-5-yl]methanol
CID 107912808
3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]pentan-3-ol
CID 114491872
2-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-prop-2-ynylacetamide
CID 55012245
[6-(oxolan-3-yloxy)-1,3-benzodioxol-5-yl]methanol
CID 63558987

Frequently Asked Questions

What is the IUPAC name of [6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methanol?
The IUPAC name of [6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methanol (CID 66045725) is [6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methanol.
What is the SMILES notation for [6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methanol?
The canonical SMILES for [6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methanol is C=C(CC)COc1cc2c(cc1CO)OCO2.
What is the InChIKey of [6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methanol?
The InChIKey is PFJSKLNPPPZFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-9(2)7-15-11-5-13-12(16-8-17-13)4-10(11)6-14/h4-5,14H,2-3,6-8H2,1H3.
What are the key properties of [6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methanol?
[6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methanol has a molecular weight of 236.27 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methanol is sourced from PubChem (CID 66045725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).