1-(1,3-benzodioxol-5-yl)-5-propoxyhexan-3-ol

C16H24O4 — CID 178114075

IUPAC1-(1,3-benzodioxol-5-yl)-5-propoxyhexan-3-ol
SMILESCCCOC(C)CC(O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H24O4/c1-3-8-18-12(2)9-14(17)6-4-13-5-7-15-16(10-13)20-11-19-15/h5,7,10,12,14,17H,3-4,6,8-9,11H2,1-2H3
InChIKeyWJRRVQGDWHRVTK-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.91
Rot. Bonds8

About 1-(1,3-benzodioxol-5-yl)-5-propoxyhexan-3-ol

1-(1,3-benzodioxol-5-yl)-5-propoxyhexan-3-ol (PubChem CID 178114075) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-propoxyhexan-3-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-propoxyhexan-3-ol
PubChem CID178114075
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-propoxyhexan-3-ol
SMILESCCCOC(C)CC(O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H24O4/c1-3-8-18-12(2)9-14(17)6-4-13-5-7-15-16(10-13)20-11-19-15/h5,7,10,12,14,17H,3-4,6,8-9,11H2,1-2H3
InChIKeyWJRRVQGDWHRVTK-UHFFFAOYSA-N
XLogP2.91
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)hex-5-en-3-ol
CID 122677545
5-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid
CID 82084023
1-(1,3-benzodioxol-5-yl)-3-propan-2-yloxypropan-2-ol
CID 12997542
2-[2-(1,3-benzodioxol-5-yl)ethoxy]butan-1-ol
CID 14796695
5-(2-ethoxyethyl)-1,3-benzodioxole
CID 122402641
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid
CID 79729013
2-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1,1-dimethylhydrazine
CID 83005657
(2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol
CID 163079449
5-(3,6,7-trimethyloct-6-enyl)-1,3-benzodioxole
CID 142470151
3-(1,3-benzodioxol-5-yl)-N,N-di(propan-2-yl)propan-1-amine
CID 20687152
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine
CID 43104414

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-propoxyhexan-3-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-propoxyhexan-3-ol (CID 178114075) is 1-(1,3-benzodioxol-5-yl)-5-propoxyhexan-3-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-propoxyhexan-3-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-propoxyhexan-3-ol is CCCOC(C)CC(O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-propoxyhexan-3-ol?
The InChIKey is WJRRVQGDWHRVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-3-8-18-12(2)9-14(17)6-4-13-5-7-15-16(10-13)20-11-19-15/h5,7,10,12,14,17H,3-4,6,8-9,11H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-propoxyhexan-3-ol?
1-(1,3-benzodioxol-5-yl)-5-propoxyhexan-3-ol has a molecular weight of 280.36 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-propoxyhexan-3-ol is sourced from PubChem (CID 178114075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).