ethyl 3-(5-tert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoate

C26H38O4 — CID 90721828

IUPACethyl 3-(5-tert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoate
SMILESCCOC(=O)CC(C)(C1=CCC(O)C(C(C)(C)C)=C1)c1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H38O4/c1-9-30-23(29)16-26(8,17-10-12-21(27)19(14-17)24(2,3)4)18-11-13-22(28)20(15-18)25(5,6)7/h10-12,14-15,22,27-28H,9,13,16H2,1-8H3
InChIKeyMFADSUBKCXSKAC-UHFFFAOYSA-N
MW414.59 g/mol
LogP5.56
Rot. Bonds5

About ethyl 3-(5-tert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoate

ethyl 3-(5-tert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoate (PubChem CID 90721828) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is ethyl 3-(5-tert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoate.

Molecular Properties

Compound Nameethyl 3-(5-tert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoate
PubChem CID90721828
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Nameethyl 3-(5-tert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoate
SMILESCCOC(=O)CC(C)(C1=CCC(O)C(C(C)(C)C)=C1)c1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H38O4/c1-9-30-23(29)16-26(8,17-10-12-21(27)19(14-17)24(2,3)4)18-11-13-22(28)20(15-18)25(5,6)7/h10-12,14-15,22,27-28H,9,13,16H2,1-8H3
InChIKeyMFADSUBKCXSKAC-UHFFFAOYSA-N
XLogP5.56
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(5-tert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoate with MolForge

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Related Compounds

octyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate
CID 151797851
4,4-bis(3-tert-butyl-4-hydroxyphenyl)pentan-2-one
CID 88553767
2-tert-butylbenzene-1,4-diol;ethyl acetate
CID 160880544
[2-[[2-[3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoyloxy]-3-tert-butyl-5-ethylphenyl]methyl]-6-tert-butyl-4-ethylphenyl] 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate
CID 57156364
3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoic acid;butane-1,4-diol
CID 88821421
ethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171897974
ethyl 3-(4-tert-butylphenyl)-3-(dimethylamino)butanoate
CID 64541814
ethyl 2-[4-tert-butyl-2-(2-ethoxy-2-oxoethyl)phenyl]acetate
CID 140674164
2-[3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoyloxy]ethyl 3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoate
CID 118443282
ethyl 2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-oxoacetate
CID 117415024
ethyl 3,3-bis[4-bis(2,6-diphenylphenoxy)phosphanyloxy-3-tert-butylphenyl]butanoate
CID 130206434
ethyl 4-(3-tert-butyl-4-hydroxybenzoyl)piperazine-1-carboxylate
CID 59382289

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-tert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoate?
The IUPAC name of ethyl 3-(5-tert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoate (CID 90721828) is ethyl 3-(5-tert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoate.
What is the SMILES notation for ethyl 3-(5-tert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoate?
The canonical SMILES for ethyl 3-(5-tert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoate is CCOC(=O)CC(C)(C1=CCC(O)C(C(C)(C)C)=C1)c1ccc(O)c(C(C)(C)C)c1.
What is the InChIKey of ethyl 3-(5-tert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoate?
The InChIKey is MFADSUBKCXSKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O4/c1-9-30-23(29)16-26(8,17-10-12-21(27)19(14-17)24(2,3)4)18-11-13-22(28)20(15-18)25(5,6)7/h10-12,14-15,22,27-28H,9,13,16H2,1-8H3.
What are the key properties of ethyl 3-(5-tert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoate?
ethyl 3-(5-tert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoate has a molecular weight of 414.59 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-tert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoate is sourced from PubChem (CID 90721828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).