(2,4-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl) propanoate

C17H28O3 — CID 159440811

IUPAC(2,4-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl) propanoate
SMILESCCC(=O)OC1=C(C(C)(C)C)CC(O)(C(C)(C)C)C=C1
InChIInChI=1S/C17H28O3/c1-8-14(18)20-13-9-10-17(19,16(5,6)7)11-12(13)15(2,3)4/h9-10,19H,8,11H2,1-7H3
InChIKeyLSDMMEHTNWGFMH-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.98
Rot. Bonds2

About (2,4-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl) propanoate

(2,4-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl) propanoate (PubChem CID 159440811) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (2,4-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl) propanoate.

Molecular Properties

Compound Name(2,4-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl) propanoate
PubChem CID159440811
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(2,4-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl) propanoate
SMILESCCC(=O)OC1=C(C(C)(C)C)CC(O)(C(C)(C)C)C=C1
InChIInChI=1S/C17H28O3/c1-8-14(18)20-13-9-10-17(19,16(5,6)7)11-12(13)15(2,3)4/h9-10,19H,8,11H2,1-7H3
InChIKeyLSDMMEHTNWGFMH-UHFFFAOYSA-N
XLogP3.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,4-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl) propanoate?
The IUPAC name of (2,4-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl) propanoate (CID 159440811) is (2,4-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl) propanoate.
What is the SMILES notation for (2,4-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl) propanoate?
The canonical SMILES for (2,4-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl) propanoate is CCC(=O)OC1=C(C(C)(C)C)CC(O)(C(C)(C)C)C=C1.
What is the InChIKey of (2,4-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl) propanoate?
The InChIKey is LSDMMEHTNWGFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-8-14(18)20-13-9-10-17(19,16(5,6)7)11-12(13)15(2,3)4/h9-10,19H,8,11H2,1-7H3.
What are the key properties of (2,4-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl) propanoate?
(2,4-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl) propanoate has a molecular weight of 280.41 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl) propanoate is sourced from PubChem (CID 159440811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).