(3S)-3-butoxy-2-methyl-2,3-dihydro-1,4-benzodioxine

C13H18O3 — CID 154992776

IUPAC(3S)-3-butoxy-2-methyl-2,3-dihydro-1,4-benzodioxine
SMILESCCCCO[C@H]1Oc2ccccc2OC1C
InChIInChI=1S/C13H18O3/c1-3-4-9-14-13-10(2)15-11-7-5-6-8-12(11)16-13/h5-8,10,13H,3-4,9H2,1-2H3/t10?,13-/m0/s1
InChIKeyLCDOGYCBQGSMHO-HQVZTVAUSA-N
MW222.28 g/mol
LogP2.99
Rot. Bonds4

About (3S)-3-butoxy-2-methyl-2,3-dihydro-1,4-benzodioxine

(3S)-3-butoxy-2-methyl-2,3-dihydro-1,4-benzodioxine (PubChem CID 154992776) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (3S)-3-butoxy-2-methyl-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name(3S)-3-butoxy-2-methyl-2,3-dihydro-1,4-benzodioxine
PubChem CID154992776
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(3S)-3-butoxy-2-methyl-2,3-dihydro-1,4-benzodioxine
SMILESCCCCO[C@H]1Oc2ccccc2OC1C
InChIInChI=1S/C13H18O3/c1-3-4-9-14-13-10(2)15-11-7-5-6-8-12(11)16-13/h5-8,10,13H,3-4,9H2,1-2H3/t10?,13-/m0/s1
InChIKeyLCDOGYCBQGSMHO-HQVZTVAUSA-N
XLogP2.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-3-methyloxirane
CID 87674208
2-butoxy-4,6-dimethyloxane-3,4,5-triol
CID 162936951
[(2S)-2-butoxycyclopropyl]benzene
CID 90226086
[(1R,2R)-2-butoxycyclopropyl]benzene
CID 13263839
[(1R,2S)-2-butoxycyclopropyl]benzene
CID 13263840
2-butoxy-2,3-dihydrobenzo[g][1]benzofuran
CID 71816977
N-(3-butoxypropyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 43037553
(2S,3R,4R,5R,6S)-5-butoxy-2-methyl-6-phenylsulfanyloxane-3,4-diol
CID 70962762
2-propyl-1,3-benzodioxole;hydrochloride
CID 172752983
N-[15-[(2R,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypentadecyl]octadecan-1-amine
CID 101093155
butyl 2,3-dihydro-1-benzofuran-3-carboxylate
CID 78960804
N,N-diethyl-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 60703627

Frequently Asked Questions

What is the IUPAC name of (3S)-3-butoxy-2-methyl-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of (3S)-3-butoxy-2-methyl-2,3-dihydro-1,4-benzodioxine (CID 154992776) is (3S)-3-butoxy-2-methyl-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for (3S)-3-butoxy-2-methyl-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for (3S)-3-butoxy-2-methyl-2,3-dihydro-1,4-benzodioxine is CCCCO[C@H]1Oc2ccccc2OC1C.
What is the InChIKey of (3S)-3-butoxy-2-methyl-2,3-dihydro-1,4-benzodioxine?
The InChIKey is LCDOGYCBQGSMHO-HQVZTVAUSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-4-9-14-13-10(2)15-11-7-5-6-8-12(11)16-13/h5-8,10,13H,3-4,9H2,1-2H3/t10?,13-/m0/s1.
What are the key properties of (3S)-3-butoxy-2-methyl-2,3-dihydro-1,4-benzodioxine?
(3S)-3-butoxy-2-methyl-2,3-dihydro-1,4-benzodioxine has a molecular weight of 222.28 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-butoxy-2-methyl-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 154992776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).