[(3S)-3-heptyl-2H-1,4-benzodioxin-3-yl]methanol

C16H24O3 — CID 124674979

IUPAC[(3S)-3-heptyl-2H-1,4-benzodioxin-3-yl]methanol
SMILESCCCCCCC[C@]1(CO)COc2ccccc2O1
InChIInChI=1S/C16H24O3/c1-2-3-4-5-8-11-16(12-17)13-18-14-9-6-7-10-15(14)19-16/h6-7,9-10,17H,2-5,8,11-13H2,1H3/t16-/m0/s1
InChIKeyJYBXFZOIOIYHHK-INIZCTEOSA-N
MW264.36 g/mol
LogP3.55
Rot. Bonds7

About [(3S)-3-heptyl-2H-1,4-benzodioxin-3-yl]methanol

[(3S)-3-heptyl-2H-1,4-benzodioxin-3-yl]methanol (PubChem CID 124674979) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is [(3S)-3-heptyl-2H-1,4-benzodioxin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-3-heptyl-2H-1,4-benzodioxin-3-yl]methanol
PubChem CID124674979
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name[(3S)-3-heptyl-2H-1,4-benzodioxin-3-yl]methanol
SMILESCCCCCCC[C@]1(CO)COc2ccccc2O1
InChIInChI=1S/C16H24O3/c1-2-3-4-5-8-11-16(12-17)13-18-14-9-6-7-10-15(14)19-16/h6-7,9-10,17H,2-5,8,11-13H2,1H3/t16-/m0/s1
InChIKeyJYBXFZOIOIYHHK-INIZCTEOSA-N
XLogP3.55
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-heptyl-2H-1,4-benzodioxin-3-yl]methanol
CID 124674980
3,3-dibutyl-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene
CID 21490320
5-(2-hexyl-1,3-benzodioxol-2-yl)pentan-1-ol
CID 46211086
[(2S)-2-octyloxiran-2-yl]methanol
CID 11041465
[(2S)-2-tetradecyloxiran-2-yl]methanol
CID 11032940
3-octyl-2,4-dihydrochromene-3-carboxylic acid
CID 65406790
2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]acetic acid
CID 14747267
(9-hexylxanthen-9-yl)methanol
CID 59778269
2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetic acid
CID 14747268
3-ethyl-2H-1,4-benzodioxin-3-ol
CID 13487110
2-benzyl-2-heptyl-4-methylideneoxetane
CID 102089331
(5R)-5-(bromomethyl)-5-octyl-2-phenyl-4H-1,3-oxazole
CID 135063902

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-heptyl-2H-1,4-benzodioxin-3-yl]methanol?
The IUPAC name of [(3S)-3-heptyl-2H-1,4-benzodioxin-3-yl]methanol (CID 124674979) is [(3S)-3-heptyl-2H-1,4-benzodioxin-3-yl]methanol.
What is the SMILES notation for [(3S)-3-heptyl-2H-1,4-benzodioxin-3-yl]methanol?
The canonical SMILES for [(3S)-3-heptyl-2H-1,4-benzodioxin-3-yl]methanol is CCCCCCC[C@]1(CO)COc2ccccc2O1.
What is the InChIKey of [(3S)-3-heptyl-2H-1,4-benzodioxin-3-yl]methanol?
The InChIKey is JYBXFZOIOIYHHK-INIZCTEOSA-N. The full InChI is InChI=1S/C16H24O3/c1-2-3-4-5-8-11-16(12-17)13-18-14-9-6-7-10-15(14)19-16/h6-7,9-10,17H,2-5,8,11-13H2,1H3/t16-/m0/s1.
What are the key properties of [(3S)-3-heptyl-2H-1,4-benzodioxin-3-yl]methanol?
[(3S)-3-heptyl-2H-1,4-benzodioxin-3-yl]methanol has a molecular weight of 264.36 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-heptyl-2H-1,4-benzodioxin-3-yl]methanol is sourced from PubChem (CID 124674979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).