6-[(1E,3R)-3-methylhexa-1,5-dienyl]-2,3-dihydro-1,4-benzodioxine

C15H18O2 — CID 172743477

IUPAC6-[(1E,3R)-3-methylhexa-1,5-dienyl]-2,3-dihydro-1,4-benzodioxine
SMILESC=CC[C@@H](C)/C=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H18O2/c1-3-4-12(2)5-6-13-7-8-14-15(11-13)17-10-9-16-14/h3,5-8,11-12H,1,4,9-10H2,2H3/b6-5+/t12-/m1/s1
InChIKeyJKGHBWAFEBVQOB-BTDICHCPSA-N
MW230.31 g/mol
LogP3.68
Rot. Bonds4

About 6-[(1E,3R)-3-methylhexa-1,5-dienyl]-2,3-dihydro-1,4-benzodioxine

6-[(1E,3R)-3-methylhexa-1,5-dienyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 172743477) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 6-[(1E,3R)-3-methylhexa-1,5-dienyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[(1E,3R)-3-methylhexa-1,5-dienyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID172743477
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name6-[(1E,3R)-3-methylhexa-1,5-dienyl]-2,3-dihydro-1,4-benzodioxine
SMILESC=CC[C@@H](C)/C=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H18O2/c1-3-4-12(2)5-6-13-7-8-14-15(11-13)17-10-9-16-14/h3,5-8,11-12H,1,4,9-10H2,2H3/b6-5+/t12-/m1/s1
InChIKeyJKGHBWAFEBVQOB-BTDICHCPSA-N
XLogP3.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enyl]-2-methylpropan-1-amine
CID 79346981
(E)-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)but-3-en-2-ol
CID 145453443
4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enal
CID 170482023
1-(1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-ol
CID 3045182
6-[(E)-3-phenylprop-1-enyl]-2,3-dihydro-1,4-benzodioxine
CID 171681025
N-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78778921
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
CID 79337473
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9301176
(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-N-propylbut-3-en-2-amine
CID 103093646
N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3-methylbutanamide
CID 110712161
(3S)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol
CID 76963433
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-hydroxy-N-methylprop-2-enamide
CID 54468623

Frequently Asked Questions

What is the IUPAC name of 6-[(1E,3R)-3-methylhexa-1,5-dienyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[(1E,3R)-3-methylhexa-1,5-dienyl]-2,3-dihydro-1,4-benzodioxine (CID 172743477) is 6-[(1E,3R)-3-methylhexa-1,5-dienyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[(1E,3R)-3-methylhexa-1,5-dienyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[(1E,3R)-3-methylhexa-1,5-dienyl]-2,3-dihydro-1,4-benzodioxine is C=CC[C@@H](C)/C=C/c1ccc2c(c1)OCCO2.
What is the InChIKey of 6-[(1E,3R)-3-methylhexa-1,5-dienyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is JKGHBWAFEBVQOB-BTDICHCPSA-N. The full InChI is InChI=1S/C15H18O2/c1-3-4-12(2)5-6-13-7-8-14-15(11-13)17-10-9-16-14/h3,5-8,11-12H,1,4,9-10H2,2H3/b6-5+/t12-/m1/s1.
What are the key properties of 6-[(1E,3R)-3-methylhexa-1,5-dienyl]-2,3-dihydro-1,4-benzodioxine?
6-[(1E,3R)-3-methylhexa-1,5-dienyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 230.31 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E,3R)-3-methylhexa-1,5-dienyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 172743477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).