2-[2-(1,3-benzodioxol-5-yl)ethoxy]butan-1-ol

C13H18O4 — CID 14796695

IUPAC2-[2-(1,3-benzodioxol-5-yl)ethoxy]butan-1-ol
SMILESCCC(CO)OCCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H18O4/c1-2-11(8-14)15-6-5-10-3-4-12-13(7-10)17-9-16-12/h3-4,7,11,14H,2,5-6,8-9H2,1H3
InChIKeyXNJGHWOEKJFEDJ-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.75
Rot. Bonds6

About 2-[2-(1,3-benzodioxol-5-yl)ethoxy]butan-1-ol

2-[2-(1,3-benzodioxol-5-yl)ethoxy]butan-1-ol (PubChem CID 14796695) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)ethoxy]butan-1-ol.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)ethoxy]butan-1-ol
PubChem CID14796695
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)ethoxy]butan-1-ol
SMILESCCC(CO)OCCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H18O4/c1-2-11(8-14)15-6-5-10-3-4-12-13(7-10)17-9-16-12/h3-4,7,11,14H,2,5-6,8-9H2,1H3
InChIKeyXNJGHWOEKJFEDJ-UHFFFAOYSA-N
XLogP1.75
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-ethoxyethyl)-1,3-benzodioxole
CID 122402641
2-(1,3-benzodioxol-5-ylmethoxy)-N-methylbutan-1-amine
CID 55077500
(2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol
CID 163079449
3-(1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)propanamide
CID 43417966
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
1-(1,3-benzodioxol-5-yl)-5-propoxyhexan-3-ol
CID 178114075
(2R)-3-(1,3-benzodioxol-5-yl)propane-1,2-diol
CID 10932365
(2S)-3-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-ol
CID 151168520
N-[2-(1,3-benzodioxol-5-ylmethoxy)butyl]cyclopropanamine
CID 55077501
3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid
CID 175171619
3-(1,3-benzodioxol-5-ylmethylamino)-2-methylpropan-1-ol
CID 65034367
(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine
CID 54579998

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethoxy]butan-1-ol?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethoxy]butan-1-ol (CID 14796695) is 2-[2-(1,3-benzodioxol-5-yl)ethoxy]butan-1-ol.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)ethoxy]butan-1-ol?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)ethoxy]butan-1-ol is CCC(CO)OCCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)ethoxy]butan-1-ol?
The InChIKey is XNJGHWOEKJFEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-2-11(8-14)15-6-5-10-3-4-12-13(7-10)17-9-16-12/h3-4,7,11,14H,2,5-6,8-9H2,1H3.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)ethoxy]butan-1-ol?
2-[2-(1,3-benzodioxol-5-yl)ethoxy]butan-1-ol has a molecular weight of 238.28 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)ethoxy]butan-1-ol is sourced from PubChem (CID 14796695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).