(1,3-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl) propanoate

C17H28O3 — CID 150064639

IUPAC(1,3-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl) propanoate
SMILESCCC(=O)OC1(C(C)(C)C)C=C(C(C)(C)C)C(O)=CC1
InChIInChI=1S/C17H28O3/c1-8-14(19)20-17(16(5,6)7)10-9-13(18)12(11-17)15(2,3)4/h9,11,18H,8,10H2,1-7H3
InChIKeyDOABRWSNANBXLF-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.54
Rot. Bonds2

About (1,3-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl) propanoate

(1,3-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl) propanoate (PubChem CID 150064639) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (1,3-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl) propanoate.

Molecular Properties

Compound Name(1,3-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl) propanoate
PubChem CID150064639
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(1,3-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl) propanoate
SMILESCCC(=O)OC1(C(C)(C)C)C=C(C(C)(C)C)C(O)=CC1
InChIInChI=1S/C17H28O3/c1-8-14(19)20-17(16(5,6)7)10-9-13(18)12(11-17)15(2,3)4/h9,11,18H,8,10H2,1-7H3
InChIKeyDOABRWSNANBXLF-UHFFFAOYSA-N
XLogP4.54
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 ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1,3-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl) propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,3-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl) propanoate?
The IUPAC name of (1,3-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl) propanoate (CID 150064639) is (1,3-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl) propanoate.
What is the SMILES notation for (1,3-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl) propanoate?
The canonical SMILES for (1,3-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl) propanoate is CCC(=O)OC1(C(C)(C)C)C=C(C(C)(C)C)C(O)=CC1.
What is the InChIKey of (1,3-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl) propanoate?
The InChIKey is DOABRWSNANBXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-8-14(19)20-17(16(5,6)7)10-9-13(18)12(11-17)15(2,3)4/h9,11,18H,8,10H2,1-7H3.
What are the key properties of (1,3-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl) propanoate?
(1,3-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl) propanoate has a molecular weight of 280.41 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl) propanoate is sourced from PubChem (CID 150064639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).