tert-butyl 2-methylpropanoate;ethane;9-(propan-2-yloxymethyl)-9H-xanthene

C27H40O4 — CID 158020403

IUPACtert-butyl 2-methylpropanoate;ethane;9-(propan-2-yloxymethyl)-9H-xanthene
SMILESCC.CC(C)C(=O)OC(C)(C)C.CC(C)OCC1c2ccccc2Oc2ccccc21
InChIInChI=1S/C17H18O2.C8H16O2.C2H6/c1-12(2)18-11-15-13-7-3-5-9-16(13)19-17-10-6-4-8-14(15)17;1-6(2)7(9)10-8(3,4)5;1-2/h3-10,12,15H,11H2,1-2H3;6H,1-5H3;1-2H3
InChIKeyFFZKQDLWVCIHQB-UHFFFAOYSA-N
MW428.61 g/mol
LogP7.36
Rot. Bonds4

About tert-butyl 2-methylpropanoate;ethane;9-(propan-2-yloxymethyl)-9H-xanthene

tert-butyl 2-methylpropanoate;ethane;9-(propan-2-yloxymethyl)-9H-xanthene (PubChem CID 158020403) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is tert-butyl 2-methylpropanoate;ethane;9-(propan-2-yloxymethyl)-9H-xanthene.

Molecular Properties

Compound Nametert-butyl 2-methylpropanoate;ethane;9-(propan-2-yloxymethyl)-9H-xanthene
PubChem CID158020403
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Nametert-butyl 2-methylpropanoate;ethane;9-(propan-2-yloxymethyl)-9H-xanthene
SMILESCC.CC(C)C(=O)OC(C)(C)C.CC(C)OCC1c2ccccc2Oc2ccccc21
InChIInChI=1S/C17H18O2.C8H16O2.C2H6/c1-12(2)18-11-15-13-7-3-5-9-16(13)19-17-10-6-4-8-14(15)17;1-6(2)7(9)10-8(3,4)5;1-2/h3-10,12,15H,11H2,1-2H3;6H,1-5H3;1-2H3
InChIKeyFFZKQDLWVCIHQB-UHFFFAOYSA-N
XLogP7.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylpropanoate;ethane;9-(propan-2-yloxymethyl)-9H-xanthene?
The IUPAC name of tert-butyl 2-methylpropanoate;ethane;9-(propan-2-yloxymethyl)-9H-xanthene (CID 158020403) is tert-butyl 2-methylpropanoate;ethane;9-(propan-2-yloxymethyl)-9H-xanthene.
What is the SMILES notation for tert-butyl 2-methylpropanoate;ethane;9-(propan-2-yloxymethyl)-9H-xanthene?
The canonical SMILES for tert-butyl 2-methylpropanoate;ethane;9-(propan-2-yloxymethyl)-9H-xanthene is CC.CC(C)C(=O)OC(C)(C)C.CC(C)OCC1c2ccccc2Oc2ccccc21.
What is the InChIKey of tert-butyl 2-methylpropanoate;ethane;9-(propan-2-yloxymethyl)-9H-xanthene?
The InChIKey is FFZKQDLWVCIHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2.C8H16O2.C2H6/c1-12(2)18-11-15-13-7-3-5-9-16(13)19-17-10-6-4-8-14(15)17;1-6(2)7(9)10-8(3,4)5;1-2/h3-10,12,15H,11H2,1-2H3;6H,1-5H3;1-2H3.
What are the key properties of tert-butyl 2-methylpropanoate;ethane;9-(propan-2-yloxymethyl)-9H-xanthene?
tert-butyl 2-methylpropanoate;ethane;9-(propan-2-yloxymethyl)-9H-xanthene has a molecular weight of 428.61 g/mol, XLogP of 7.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylpropanoate;ethane;9-(propan-2-yloxymethyl)-9H-xanthene is sourced from PubChem (CID 158020403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).