6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine

C16H24O2 — CID 59545571

IUPAC6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine
SMILESCCCCCCCc1ccc2c(c1)OC(C)CO2
InChIInChI=1S/C16H24O2/c1-3-4-5-6-7-8-14-9-10-15-16(11-14)18-13(2)12-17-15/h9-11,13H,3-8,12H2,1-2H3
InChIKeyQLXQEQRFGMXIHS-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.36
Rot. Bonds6

About 6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine

6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine (PubChem CID 59545571) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine
PubChem CID59545571
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine
SMILESCCCCCCCc1ccc2c(c1)OC(C)CO2
InChIInChI=1S/C16H24O2/c1-3-4-5-6-7-8-14-9-10-15-16(11-14)18-13(2)12-17-15/h9-11,13H,3-8,12H2,1-2H3
InChIKeyQLXQEQRFGMXIHS-UHFFFAOYSA-N
XLogP4.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

17-hexyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 12543485
14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 102066946
6-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hexan-1-amine
CID 65305565
ethane;6-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxine
CID 144624453
5-hexadecyl-1,3,2λ6-benzodioxathiole 2,2-dioxide
CID 140897963
6,23-didodecyl-10,13,16,19-tetraoxa-2,3-diazatricyclo[18.4.0.04,9]tetracosa-1(20),2,4(9),5,7,21,23-heptaene
CID 102445384
6-decylthieno[3,4-b][1,4]benzodioxine
CID 132936936
4-octylbenzene-1,2-dithiol
CID 139661282
4-octyl-2-(oxiran-2-yl)phenol
CID 23290631
1-butyl-4-nonylbenzene
CID 59545302
N-ethyl-4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)butan-1-amine
CID 65303126
5-butyl-N-methoxy-2,3-dihydro-1-benzofuran-3-amine
CID 115492937

Frequently Asked Questions

What is the IUPAC name of 6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine (CID 59545571) is 6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine is CCCCCCCc1ccc2c(c1)OC(C)CO2.
What is the InChIKey of 6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine?
The InChIKey is QLXQEQRFGMXIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-3-4-5-6-7-8-14-9-10-15-16(11-14)18-13(2)12-17-15/h9-11,13H,3-8,12H2,1-2H3.
What are the key properties of 6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine?
6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine has a molecular weight of 248.37 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 59545571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).