(5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate

C17H28O3 — CID 154137533

IUPAC(5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate
SMILESCCC(=O)OC1=CC=C(O)C(C(C)(C)C)(C(C)(C)C)C1
InChIInChI=1S/C17H28O3/c1-8-14(19)20-12-9-10-13(18)17(11-12,15(2,3)4)16(5,6)7/h9-10,18H,8,11H2,1-7H3
InChIKeyDTCYPJVYSZNBKT-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.75
Rot. Bonds2

About (5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate

(5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate (PubChem CID 154137533) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate.

Molecular Properties

Compound Name(5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate
PubChem CID154137533
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate
SMILESCCC(=O)OC1=CC=C(O)C(C(C)(C)C)(C(C)(C)C)C1
InChIInChI=1S/C17H28O3/c1-8-14(19)20-12-9-10-13(18)17(11-12,15(2,3)4)16(5,6)7/h9-10,18H,8,11H2,1-7H3
InChIKeyDTCYPJVYSZNBKT-UHFFFAOYSA-N
XLogP4.75
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 ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate?
The IUPAC name of (5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate (CID 154137533) is (5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate.
What is the SMILES notation for (5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate?
The canonical SMILES for (5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate is CCC(=O)OC1=CC=C(O)C(C(C)(C)C)(C(C)(C)C)C1.
What is the InChIKey of (5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate?
The InChIKey is DTCYPJVYSZNBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-8-14(19)20-12-9-10-13(18)17(11-12,15(2,3)4)16(5,6)7/h9-10,18H,8,11H2,1-7H3.
What are the key properties of (5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate?
(5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate has a molecular weight of 280.41 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate is sourced from PubChem (CID 154137533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).