4-(2,2-dimethylpropyl)-1,4-dihydroisochromen-3-one

C14H18O2 — CID 11138592

IUPAC4-(2,2-dimethylpropyl)-1,4-dihydroisochromen-3-one
SMILESCC(C)(C)CC1C(=O)OCc2ccccc21
InChIInChI=1S/C14H18O2/c1-14(2,3)8-12-11-7-5-4-6-10(11)9-16-13(12)15/h4-7,12H,8-9H2,1-3H3
InChIKeyZSCAMILWODTSHC-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.26
Rot. Bonds1

About 4-(2,2-dimethylpropyl)-1,4-dihydroisochromen-3-one

4-(2,2-dimethylpropyl)-1,4-dihydroisochromen-3-one (PubChem CID 11138592) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-1,4-dihydroisochromen-3-one.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-1,4-dihydroisochromen-3-one
PubChem CID11138592
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name4-(2,2-dimethylpropyl)-1,4-dihydroisochromen-3-one
SMILESCC(C)(C)CC1C(=O)OCc2ccccc21
InChIInChI=1S/C14H18O2/c1-14(2,3)8-12-11-7-5-4-6-10(11)9-16-13(12)15/h4-7,12H,8-9H2,1-3H3
InChIKeyZSCAMILWODTSHC-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-1,4-dihydroisochromen-3-one?
The IUPAC name of 4-(2,2-dimethylpropyl)-1,4-dihydroisochromen-3-one (CID 11138592) is 4-(2,2-dimethylpropyl)-1,4-dihydroisochromen-3-one.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-1,4-dihydroisochromen-3-one?
The canonical SMILES for 4-(2,2-dimethylpropyl)-1,4-dihydroisochromen-3-one is CC(C)(C)CC1C(=O)OCc2ccccc21.
What is the InChIKey of 4-(2,2-dimethylpropyl)-1,4-dihydroisochromen-3-one?
The InChIKey is ZSCAMILWODTSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-14(2,3)8-12-11-7-5-4-6-10(11)9-16-13(12)15/h4-7,12H,8-9H2,1-3H3.
What are the key properties of 4-(2,2-dimethylpropyl)-1,4-dihydroisochromen-3-one?
4-(2,2-dimethylpropyl)-1,4-dihydroisochromen-3-one has a molecular weight of 218.30 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-1,4-dihydroisochromen-3-one is sourced from PubChem (CID 11138592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).