3-butyl-1-methoxy-1H-isochromene

C14H18O2 — CID 15544138

IUPAC3-butyl-1-methoxy-1H-isochromene
SMILESCCCCC1=Cc2ccccc2C(OC)O1
InChIInChI=1S/C14H18O2/c1-3-4-8-12-10-11-7-5-6-9-13(11)14(15-2)16-12/h5-7,9-10,14H,3-4,8H2,1-2H3
InChIKeyZVUNDSRVUILYHP-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.89
Rot. Bonds4

About 3-butyl-1-methoxy-1H-isochromene

3-butyl-1-methoxy-1H-isochromene (PubChem CID 15544138) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-butyl-1-methoxy-1H-isochromene.

Molecular Properties

Compound Name3-butyl-1-methoxy-1H-isochromene
PubChem CID15544138
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name3-butyl-1-methoxy-1H-isochromene
SMILESCCCCC1=Cc2ccccc2C(OC)O1
InChIInChI=1S/C14H18O2/c1-3-4-8-12-10-11-7-5-6-9-13(11)14(15-2)16-12/h5-7,9-10,14H,3-4,8H2,1-2H3
InChIKeyZVUNDSRVUILYHP-UHFFFAOYSA-N
XLogP3.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-butyl-1-methoxy-1H-isochromene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-butyl-1-(2-phenylethynyl)-1H-isochromene
CID 102183534
1-methoxy-3-propoxy-1,3-dihydro-2-benzofuran
CID 163445562
(2-butyl-1H-inden-1-yl)-(9H-fluoren-9-yl)-dimethylsilane;zirconium(4+);tetrachloride
CID 173337807
2-pentyl-1-[2-(2-pentyl-1H-inden-1-yl)propan-2-yl]-1H-indene
CID 139962800
[1-(3-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1H-inden-2-yl]-dimethylphosphane
CID 90755243
dimethyl-bis(2-propyl-1H-inden-1-yl)silane
CID 154141035
CID 159940559
CID 159940559
methoxymethane;naphthalene;pentane
CID 91431163
butyl-[[1-[butyl(dimethyl)silyl]oxy-1H-inden-2-yl]oxy]-dimethylsilane
CID 91131529
9-pentoxy-9H-fluorene
CID 175299691
1-ethyl-2-methyl-1H-indene
CID 12910549
tetrakis(hexane);tris(1,2-xylene)
CID 173431292

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methoxy-1H-isochromene?
The IUPAC name of 3-butyl-1-methoxy-1H-isochromene (CID 15544138) is 3-butyl-1-methoxy-1H-isochromene.
What is the SMILES notation for 3-butyl-1-methoxy-1H-isochromene?
The canonical SMILES for 3-butyl-1-methoxy-1H-isochromene is CCCCC1=Cc2ccccc2C(OC)O1.
What is the InChIKey of 3-butyl-1-methoxy-1H-isochromene?
The InChIKey is ZVUNDSRVUILYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-4-8-12-10-11-7-5-6-9-13(11)14(15-2)16-12/h5-7,9-10,14H,3-4,8H2,1-2H3.
What are the key properties of 3-butyl-1-methoxy-1H-isochromene?
3-butyl-1-methoxy-1H-isochromene has a molecular weight of 218.30 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methoxy-1H-isochromene is sourced from PubChem (CID 15544138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).