1,3-dibutyl-3,4-dihydro-1H-isochromene

C17H26O — CID 90912127

IUPAC1,3-dibutyl-3,4-dihydro-1H-isochromene
SMILESCCCCC1Cc2ccccc2C(CCCC)O1
InChIInChI=1S/C17H26O/c1-3-5-10-15-13-14-9-7-8-11-16(14)17(18-15)12-6-4-2/h7-9,11,15,17H,3-6,10,12-13H2,1-2H3
InChIKeyKILNEOIXKDYBTA-UHFFFAOYSA-N
MW246.39 g/mol
LogP5.05
Rot. Bonds6

About 1,3-dibutyl-3,4-dihydro-1H-isochromene

1,3-dibutyl-3,4-dihydro-1H-isochromene (PubChem CID 90912127) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 1,3-dibutyl-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name1,3-dibutyl-3,4-dihydro-1H-isochromene
PubChem CID90912127
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name1,3-dibutyl-3,4-dihydro-1H-isochromene
SMILESCCCCC1Cc2ccccc2C(CCCC)O1
InChIInChI=1S/C17H26O/c1-3-5-10-15-13-14-9-7-8-11-16(14)17(18-15)12-6-4-2/h7-9,11,15,17H,3-6,10,12-13H2,1-2H3
InChIKeyKILNEOIXKDYBTA-UHFFFAOYSA-N
XLogP5.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.39
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-3,4-dihydro-1H-isochromene?
The IUPAC name of 1,3-dibutyl-3,4-dihydro-1H-isochromene (CID 90912127) is 1,3-dibutyl-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 1,3-dibutyl-3,4-dihydro-1H-isochromene?
The canonical SMILES for 1,3-dibutyl-3,4-dihydro-1H-isochromene is CCCCC1Cc2ccccc2C(CCCC)O1.
What is the InChIKey of 1,3-dibutyl-3,4-dihydro-1H-isochromene?
The InChIKey is KILNEOIXKDYBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O/c1-3-5-10-15-13-14-9-7-8-11-16(14)17(18-15)12-6-4-2/h7-9,11,15,17H,3-6,10,12-13H2,1-2H3.
What are the key properties of 1,3-dibutyl-3,4-dihydro-1H-isochromene?
1,3-dibutyl-3,4-dihydro-1H-isochromene has a molecular weight of 246.39 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 90912127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).