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

C17H28O4 — CID 142702684

IUPAC(3,5-ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl) propanoate
SMILESCCC(=O)OC1=CC(C(C)(C)C)C(O)(O)C(C(C)(C)C)=C1
InChIInChI=1S/C17H28O4/c1-8-14(18)21-11-9-12(15(2,3)4)17(19,20)13(10-11)16(5,6)7/h9-10,12,19-20H,8H2,1-7H3
InChIKeyPTZSKEBVHUGAAV-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.15
Rot. Bonds2

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

(3,5-ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl) propanoate (PubChem CID 142702684) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is (3,5-ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl) propanoate.

Molecular Properties

Compound Name(3,5-ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl) propanoate
PubChem CID142702684
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name(3,5-ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl) propanoate
SMILESCCC(=O)OC1=CC(C(C)(C)C)C(O)(O)C(C(C)(C)C)=C1
InChIInChI=1S/C17H28O4/c1-8-14(18)21-11-9-12(15(2,3)4)17(19,20)13(10-11)16(5,6)7/h9-10,12,19-20H,8H2,1-7H3
InChIKeyPTZSKEBVHUGAAV-UHFFFAOYSA-N
XLogP3.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl) propanoate?
The IUPAC name of (3,5-ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl) propanoate (CID 142702684) is (3,5-ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl) propanoate.
What is the SMILES notation for (3,5-ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl) propanoate?
The canonical SMILES for (3,5-ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl) propanoate is CCC(=O)OC1=CC(C(C)(C)C)C(O)(O)C(C(C)(C)C)=C1.
What is the InChIKey of (3,5-ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl) propanoate?
The InChIKey is PTZSKEBVHUGAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-8-14(18)21-11-9-12(15(2,3)4)17(19,20)13(10-11)16(5,6)7/h9-10,12,19-20H,8H2,1-7H3.
What are the key properties of (3,5-ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl) propanoate?
(3,5-ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl) propanoate has a molecular weight of 296.41 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl) propanoate is sourced from PubChem (CID 142702684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).