1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol

C14H20O4 — CID 113480948

IUPAC1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol
SMILESCCCCCC(O)c1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C14H20O4/c1-3-4-5-6-11(15)10-7-12(16-2)14-13(8-10)17-9-18-14/h7-8,11,15H,3-6,9H2,1-2H3
InChIKeyPHGWHYTVSSOYMG-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.04
Rot. Bonds6

About 1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol

1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol (PubChem CID 113480948) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol.

Molecular Properties

Compound Name1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol
PubChem CID113480948
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol
SMILESCCCCCC(O)c1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C14H20O4/c1-3-4-5-6-11(15)10-7-12(16-2)14-13(8-10)17-9-18-14/h7-8,11,15H,3-6,9H2,1-2H3
InChIKeyPHGWHYTVSSOYMG-UHFFFAOYSA-N
XLogP3.04
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride
CID 171271916
(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol
CID 71408272
1-[(1R)-1-(7-methoxy-1,3-benzodioxol-5-yl)pentyl]piperazine;dihydrochloride
CID 171308482
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171236126
(1R,2S)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride
CID 171266258
(1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 131312391
(1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol
CID 171271899
(7-methoxy-1,3-benzodioxol-5-yl)-(3-propyltriazol-4-yl)methanol
CID 114685479
[(2S,3R)-3-hydroxy-4-[(1R,2S)-1-hydroxy-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl]oxy-3-methyl-4-oxobutan-2-yl] hexanoate
CID 42632566
N-[2,3-dihydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)propyl]acetamide
CID 170831324
1-(7-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 63895238
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)but-3-en-1-amine
CID 171236136

Frequently Asked Questions

What is the IUPAC name of 1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol?
The IUPAC name of 1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol (CID 113480948) is 1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol.
What is the SMILES notation for 1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol?
The canonical SMILES for 1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol is CCCCCC(O)c1cc(OC)c2c(c1)OCO2.
What is the InChIKey of 1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol?
The InChIKey is PHGWHYTVSSOYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-4-5-6-11(15)10-7-12(16-2)14-13(8-10)17-9-18-14/h7-8,11,15H,3-6,9H2,1-2H3.
What are the key properties of 1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol?
1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol has a molecular weight of 252.31 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol is sourced from PubChem (CID 113480948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).