2-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-2-methylpropan-1-ol

C13H18O4 — CID 117349253

IUPAC2-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-2-methylpropan-1-ol
SMILESCOCc1ccc(C(C)(C)CO)c2c1OCO2
InChIInChI=1S/C13H18O4/c1-13(2,7-14)10-5-4-9(6-15-3)11-12(10)17-8-16-11/h4-5,14H,6-8H2,1-3H3
InChIKeyABSBUBDTIAKDRZ-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.83
Rot. Bonds4

About 2-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-2-methylpropan-1-ol

2-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-2-methylpropan-1-ol (PubChem CID 117349253) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-2-methylpropan-1-ol
PubChem CID117349253
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-2-methylpropan-1-ol
SMILESCOCc1ccc(C(C)(C)CO)c2c1OCO2
InChIInChI=1S/C13H18O4/c1-13(2,7-14)10-5-4-9(6-15-3)11-12(10)17-8-16-11/h4-5,14H,6-8H2,1-3H3
InChIKeyABSBUBDTIAKDRZ-UHFFFAOYSA-N
XLogP1.83
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]ethanol
CID 117300085
2-(4-chloro-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 117329555
N-[[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]methyl]hydroxylamine
CID 117323156
5-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2-oxazole-3-carboxylic acid
CID 117443796
8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine-5-carbonitrile
CID 117293182
1-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]cyclopentan-1-amine
CID 117376205
2-[2,4-dimethoxy-3-(methoxymethyl)phenyl]-2-methylpropan-1-ol
CID 117389312
2-(6-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 117321978
1-[2-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]ethyl]piperazine
CID 117446437
ethyl 4-(7-bromo-1,3-benzodioxol-4-yl)-4-methyl-2-oxopentanoate
CID 69203791
2-[5-(methoxymethyl)-1,3-benzodioxol-4-yl]acetic acid
CID 117321473
2-[4-fluoro-3-(methoxymethyl)phenyl]-2-methylpropan-1-ol
CID 117303145

Frequently Asked Questions

What is the IUPAC name of 2-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-2-methylpropan-1-ol?
The IUPAC name of 2-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-2-methylpropan-1-ol (CID 117349253) is 2-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-2-methylpropan-1-ol is COCc1ccc(C(C)(C)CO)c2c1OCO2.
What is the InChIKey of 2-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-2-methylpropan-1-ol?
The InChIKey is ABSBUBDTIAKDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-13(2,7-14)10-5-4-9(6-15-3)11-12(10)17-8-16-11/h4-5,14H,6-8H2,1-3H3.
What are the key properties of 2-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-2-methylpropan-1-ol?
2-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-2-methylpropan-1-ol has a molecular weight of 238.28 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 117349253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).