2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylheptane-3,5-dione

C37H56O4 — CID 175451687

IUPAC2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylheptane-3,5-dione
SMILESCCC(C(=O)C(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)C(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C37H56O4/c1-16-25(30(38)21(2)23-17-26(34(4,5)6)32(40)27(18-23)35(7,8)9)31(39)22(3)24-19-28(36(10,11)12)33(41)29(20-24)37(13,14)15/h17-22,25,40-41H,16H2,1-15H3
InChIKeyQAGBFYITWXJZSW-UHFFFAOYSA-N
MW564.85 g/mol
LogP9.36
Rot. Bonds7

About 2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylheptane-3,5-dione

2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylheptane-3,5-dione (PubChem CID 175451687) has the molecular formula C37H56O4 and a molecular weight of 564.85 g/mol. Its IUPAC name is 2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylheptane-3,5-dione.

Molecular Properties

Compound Name2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylheptane-3,5-dione
PubChem CID175451687
Molecular FormulaC37H56O4
Molecular Weight564.85 g/mol
Exact Mass564.42
IUPAC Name2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylheptane-3,5-dione
SMILESCCC(C(=O)C(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)C(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C37H56O4/c1-16-25(30(38)21(2)23-17-26(34(4,5)6)32(40)27(18-23)35(7,8)9)31(39)22(3)24-19-28(36(10,11)12)33(41)29(20-24)37(13,14)15/h17-22,25,40-41H,16H2,1-15H3
InChIKeyQAGBFYITWXJZSW-UHFFFAOYSA-N
XLogP9.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.85
LogP ≤ 59.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopentanenitrile
CID 178069455
heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87087566
2,3,4-trihydroxybutyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 175593103
[3,3,3-tris[2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-dimethylpropyl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 171477753
4-[(1R)-1-aminopropyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197802
2,6-ditert-butyl-4-[1,2,2-tris(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol
CID 22725873
5-butan-2-yl-3-tert-butyl-2-hydroxybenzenesulfonamide
CID 87743869
3,5-ditert-butyl-N'-[2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]-4-hydroxybenzohydrazide
CID 57081345
4-(4-butan-2-yl-2,6-ditert-butylphenyl)-2,6-ditert-butylphenol
CID 144959528
CID 162331984
CID 162331984
2,6-ditert-butyl-4-[1,4,4-tris(3,5-ditert-butyl-4-hydroxyphenyl)butyl]phenol
CID 22725890
2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87082508

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylheptane-3,5-dione?
The IUPAC name of 2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylheptane-3,5-dione (CID 175451687) is 2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylheptane-3,5-dione.
What is the SMILES notation for 2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylheptane-3,5-dione?
The canonical SMILES for 2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylheptane-3,5-dione is CCC(C(=O)C(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)C(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylheptane-3,5-dione?
The InChIKey is QAGBFYITWXJZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56O4/c1-16-25(30(38)21(2)23-17-26(34(4,5)6)32(40)27(18-23)35(7,8)9)31(39)22(3)24-19-28(36(10,11)12)33(41)29(20-24)37(13,14)15/h17-22,25,40-41H,16H2,1-15H3.
What are the key properties of 2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylheptane-3,5-dione?
2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylheptane-3,5-dione has a molecular weight of 564.85 g/mol, XLogP of 9.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylheptane-3,5-dione is sourced from PubChem (CID 175451687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).