1-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isochromene

C17H26O3 — CID 102074325

IUPAC1-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isochromene
SMILESCCCCCCC1OCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C17H26O3/c1-4-5-6-7-8-15-14-12-17(19-3)16(18-2)11-13(14)9-10-20-15/h11-12,15H,4-10H2,1-3H3
InChIKeyQIVAJIYZSDDVRC-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.29
Rot. Bonds7

About 1-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isochromene

1-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isochromene (PubChem CID 102074325) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 1-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name1-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isochromene
PubChem CID102074325
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name1-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isochromene
SMILESCCCCCCC1OCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C17H26O3/c1-4-5-6-7-8-15-14-12-17(19-3)16(18-2)11-13(14)9-10-20-15/h11-12,15H,4-10H2,1-3H3
InChIKeyQIVAJIYZSDDVRC-UHFFFAOYSA-N
XLogP4.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.29
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

1-(4-chlorobutyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine
CID 20522674
ethyl 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)acetate
CID 132528258
1-[2-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]ethyl]-4-(4-fluorophenyl)piperazine
CID 134844665
(1S)-7-methoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol
CID 134967689
but-2-enedioic acid;N-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]propan-2-amine
CID 70622865
6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isochromene
CID 5306966
9,10-dimethoxy-2-octyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;hydrochloride
CID 46212027
2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-3,4-dihydro-1H-isoquinoline
CID 174562649
3-decyl-5,7-dimethoxy-3H-2-benzofuran-1-one
CID 134864934
1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(2-methoxyphenyl)piperazine
CID 12686484
1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine
CID 12686482
(7S)-3,4-dimethoxy-7-propylbicyclo[4.2.0]octa-1,3,5-triene
CID 147197844

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isochromene?
The IUPAC name of 1-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isochromene (CID 102074325) is 1-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 1-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isochromene?
The canonical SMILES for 1-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isochromene is CCCCCCC1OCCc2cc(OC)c(OC)cc21.
What is the InChIKey of 1-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isochromene?
The InChIKey is QIVAJIYZSDDVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-4-5-6-7-8-15-14-12-17(19-3)16(18-2)11-13(14)9-10-20-15/h11-12,15H,4-10H2,1-3H3.
What are the key properties of 1-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isochromene?
1-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isochromene has a molecular weight of 278.39 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 102074325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).