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

C21H36O3 — CID 150178178

IUPAC(3,5,5-tritert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate
SMILESCCC(=O)OC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)(C(C)(C)C)C1
InChIInChI=1S/C21H36O3/c1-11-16(22)24-14-12-15(18(2,3)4)17(23)21(13-14,19(5,6)7)20(8,9)10/h12,23H,11,13H2,1-10H3
InChIKeyFKVSDMUASLDGHB-UHFFFAOYSA-N
MW336.52 g/mol
LogP6.16
Rot. Bonds2

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

(3,5,5-tritert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate (PubChem CID 150178178) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is (3,5,5-tritert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate.

Molecular Properties

Compound Name(3,5,5-tritert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate
PubChem CID150178178
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name(3,5,5-tritert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate
SMILESCCC(=O)OC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)(C(C)(C)C)C1
InChIInChI=1S/C21H36O3/c1-11-16(22)24-14-12-15(18(2,3)4)17(23)21(13-14,19(5,6)7)20(8,9)10/h12,23H,11,13H2,1-10H3
InChIKeyFKVSDMUASLDGHB-UHFFFAOYSA-N
XLogP6.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,5,5-tritert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate?
The IUPAC name of (3,5,5-tritert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate (CID 150178178) is (3,5,5-tritert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate.
What is the SMILES notation for (3,5,5-tritert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate?
The canonical SMILES for (3,5,5-tritert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate is CCC(=O)OC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)(C(C)(C)C)C1.
What is the InChIKey of (3,5,5-tritert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate?
The InChIKey is FKVSDMUASLDGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3/c1-11-16(22)24-14-12-15(18(2,3)4)17(23)21(13-14,19(5,6)7)20(8,9)10/h12,23H,11,13H2,1-10H3.
What are the key properties of (3,5,5-tritert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate?
(3,5,5-tritert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate has a molecular weight of 336.52 g/mol, XLogP of 6.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,5-tritert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate is sourced from PubChem (CID 150178178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).