[3-(2-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate

C21H28O6 — CID 122198270

IUPAC[3-(2-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate
SMILESCCC(C)CC(C)C(=O)OC1(C)C(=O)C=C2C=C(CC(C)O)OC=C2C1=O
InChIInChI=1S/C21H28O6/c1-6-12(2)7-13(3)20(25)27-21(5)18(23)10-15-9-16(8-14(4)22)26-11-17(15)19(21)24/h9-14,22H,6-8H2,1-5H3
InChIKeyBIATXOJBBJSKDT-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.01
Rot. Bonds7

About [3-(2-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate

[3-(2-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate (PubChem CID 122198270) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is [3-(2-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate.

Molecular Properties

Compound Name[3-(2-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate
PubChem CID122198270
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name[3-(2-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate
SMILESCCC(C)CC(C)C(=O)OC1(C)C(=O)C=C2C=C(CC(C)O)OC=C2C1=O
InChIInChI=1S/C21H28O6/c1-6-12(2)7-13(3)20(25)27-21(5)18(23)10-15-9-16(8-14(4)22)26-11-17(15)19(21)24/h9-14,22H,6-8H2,1-5H3
InChIKeyBIATXOJBBJSKDT-UHFFFAOYSA-N
XLogP3.01
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate?
The IUPAC name of [3-(2-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate (CID 122198270) is [3-(2-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate.
What is the SMILES notation for [3-(2-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate?
The canonical SMILES for [3-(2-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate is CCC(C)CC(C)C(=O)OC1(C)C(=O)C=C2C=C(CC(C)O)OC=C2C1=O.
What is the InChIKey of [3-(2-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate?
The InChIKey is BIATXOJBBJSKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6/c1-6-12(2)7-13(3)20(25)27-21(5)18(23)10-15-9-16(8-14(4)22)26-11-17(15)19(21)24/h9-14,22H,6-8H2,1-5H3.
What are the key properties of [3-(2-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate?
[3-(2-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate has a molecular weight of 376.45 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate is sourced from PubChem (CID 122198270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).