1,4-dibutyl-5,6,7,8-tetrahydroisochromen-3-one

C17H26O2 — CID 14092315

IUPAC1,4-dibutyl-5,6,7,8-tetrahydroisochromen-3-one
SMILESCCCCc1oc(=O)c(CCCC)c2c1CCCC2
InChIInChI=1S/C17H26O2/c1-3-5-9-15-13-10-7-8-11-14(13)16(12-6-4-2)19-17(15)18/h3-12H2,1-2H3
InChIKeyGJQVWUUDQIZPMA-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.20
Rot. Bonds6

About 1,4-dibutyl-5,6,7,8-tetrahydroisochromen-3-one

1,4-dibutyl-5,6,7,8-tetrahydroisochromen-3-one (PubChem CID 14092315) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 1,4-dibutyl-5,6,7,8-tetrahydroisochromen-3-one.

Molecular Properties

Compound Name1,4-dibutyl-5,6,7,8-tetrahydroisochromen-3-one
PubChem CID14092315
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name1,4-dibutyl-5,6,7,8-tetrahydroisochromen-3-one
SMILESCCCCc1oc(=O)c(CCCC)c2c1CCCC2
InChIInChI=1S/C17H26O2/c1-3-5-9-15-13-10-7-8-11-14(13)16(12-6-4-2)19-17(15)18/h3-12H2,1-2H3
InChIKeyGJQVWUUDQIZPMA-UHFFFAOYSA-N
XLogP4.20
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,4-dibutyl-5,6,7,8-tetrahydroisochromen-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-dibutyl-5,6,7,8-tetrahydroisochromen-3-one?
The IUPAC name of 1,4-dibutyl-5,6,7,8-tetrahydroisochromen-3-one (CID 14092315) is 1,4-dibutyl-5,6,7,8-tetrahydroisochromen-3-one.
What is the SMILES notation for 1,4-dibutyl-5,6,7,8-tetrahydroisochromen-3-one?
The canonical SMILES for 1,4-dibutyl-5,6,7,8-tetrahydroisochromen-3-one is CCCCc1oc(=O)c(CCCC)c2c1CCCC2.
What is the InChIKey of 1,4-dibutyl-5,6,7,8-tetrahydroisochromen-3-one?
The InChIKey is GJQVWUUDQIZPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-3-5-9-15-13-10-7-8-11-14(13)16(12-6-4-2)19-17(15)18/h3-12H2,1-2H3.
What are the key properties of 1,4-dibutyl-5,6,7,8-tetrahydroisochromen-3-one?
1,4-dibutyl-5,6,7,8-tetrahydroisochromen-3-one has a molecular weight of 262.39 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibutyl-5,6,7,8-tetrahydroisochromen-3-one is sourced from PubChem (CID 14092315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).