3-butyl-4-prop-2-enyl-1H-isochromene

C16H20O — CID 139261835

IUPAC3-butyl-4-prop-2-enyl-1H-isochromene
SMILESC=CCC1=C(CCCC)OCc2ccccc21
InChIInChI=1S/C16H20O/c1-3-5-11-16-15(8-4-2)14-10-7-6-9-13(14)12-17-16/h4,6-7,9-10H,2-3,5,8,11-12H2,1H3
InChIKeyDEVCTJMQUYAXFS-UHFFFAOYSA-N
MW228.34 g/mol
LogP4.69
Rot. Bonds5

About 3-butyl-4-prop-2-enyl-1H-isochromene

3-butyl-4-prop-2-enyl-1H-isochromene (PubChem CID 139261835) has the molecular formula C16H20O and a molecular weight of 228.34 g/mol. Its IUPAC name is 3-butyl-4-prop-2-enyl-1H-isochromene.

Molecular Properties

Compound Name3-butyl-4-prop-2-enyl-1H-isochromene
PubChem CID139261835
Molecular FormulaC16H20O
Molecular Weight228.34 g/mol
Exact Mass228.15
IUPAC Name3-butyl-4-prop-2-enyl-1H-isochromene
SMILESC=CCC1=C(CCCC)OCc2ccccc21
InChIInChI=1S/C16H20O/c1-3-5-11-16-15(8-4-2)14-10-7-6-9-13(14)12-17-16/h4,6-7,9-10H,2-3,5,8,11-12H2,1H3
InChIKeyDEVCTJMQUYAXFS-UHFFFAOYSA-N
XLogP4.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-butyl-4-prop-2-enyl-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

(3E)-3-hexylidene-1H-2-benzofuran
CID 134982783
1-butyl-2-prop-2-enylbenzene
CID 18786435
3-butyl-2-methyl-1H-indene
CID 15422807
bis(3-butyl-1H-inden-2-yl)-dimethylsilane
CID 22395100
3-butyl-2-propyl-1H-indene
CID 141343467
2-butyl-4H-3,1-benzoxazine
CID 10726326
3-butyl-2-phenyl-4-prop-2-enyl-2,5-dihydrofuran
CID 11207248
3H-2-benzofuran-1-one;3-propyl-1H-indene
CID 175475170
pentane;prop-2-enylbenzene
CID 90884247
(11Z)-11-butylidene-6H-benzo[c][1]benzoxepine
CID 59586813
bis(9H-fluorene);pentane
CID 159146463
8,9-dibutyltricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene
CID 102005238

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-prop-2-enyl-1H-isochromene?
The IUPAC name of 3-butyl-4-prop-2-enyl-1H-isochromene (CID 139261835) is 3-butyl-4-prop-2-enyl-1H-isochromene.
What is the SMILES notation for 3-butyl-4-prop-2-enyl-1H-isochromene?
The canonical SMILES for 3-butyl-4-prop-2-enyl-1H-isochromene is C=CCC1=C(CCCC)OCc2ccccc21.
What is the InChIKey of 3-butyl-4-prop-2-enyl-1H-isochromene?
The InChIKey is DEVCTJMQUYAXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O/c1-3-5-11-16-15(8-4-2)14-10-7-6-9-13(14)12-17-16/h4,6-7,9-10H,2-3,5,8,11-12H2,1H3.
What are the key properties of 3-butyl-4-prop-2-enyl-1H-isochromene?
3-butyl-4-prop-2-enyl-1H-isochromene has a molecular weight of 228.34 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-prop-2-enyl-1H-isochromene is sourced from PubChem (CID 139261835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).