(E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-17-(oxiran-2-yl)heptadec-10-en-1-one;1-(3,5-ditert-butyl-4-hydroxyphenyl)undec-10-en-1-one;2-oct-7-enyloxirane

C68H112O6 — CID 158648417

IUPAC(E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-17-(oxiran-2-yl)heptadec-10-en-1-one;1-(3,5-ditert-butyl-4-hydroxyphenyl)undec-10-en-1-one;2-oct-7-enyloxirane
SMILESC=CCCCCCCC1CO1.C=CCCCCCCCCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(C(=O)CCCCCCCC/C=C/CCCCCCC2CO2)cc(C(C)(C)C)c1O
InChIInChI=1S/C33H54O3.C25H40O2.C10H18O/c1-32(2,3)28-23-26(24-29(31(28)35)33(4,5)6)30(34)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-27-25-36-27;1-8-9-10-11-12-13-14-15-16-22(26)19-17-20(24(2,3)4)23(27)21(18-19)25(5,6)7;1-2-3-4-5-6-7-8-10-9-11-10/h7,9,23-24,27,35H,8,10-22,25H2,1-6H3;8,17-18,27H,1,9-16H2,2-7H3;2,10H,1,3-9H2/b9-7+;;
InChIKeyIBGINZVXUIQAEW-OJYIHNBOSA-N
MW1025.64 g/mol
LogP19.97
Rot. Bonds34

About (E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-17-(oxiran-2-yl)heptadec-10-en-1-one;1-(3,5-ditert-butyl-4-hydroxyphenyl)undec-10-en-1-one;2-oct-7-enyloxirane

(E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-17-(oxiran-2-yl)heptadec-10-en-1-one;1-(3,5-ditert-butyl-4-hydroxyphenyl)undec-10-en-1-one;2-oct-7-enyloxirane (PubChem CID 158648417) has the molecular formula C68H112O6 and a molecular weight of 1025.64 g/mol. Its IUPAC name is (E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-17-(oxiran-2-yl)heptadec-10-en-1-one;1-(3,5-ditert-butyl-4-hydroxyphenyl)undec-10-en-1-one;2-oct-7-enyloxirane.

Molecular Properties

Compound Name(E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-17-(oxiran-2-yl)heptadec-10-en-1-one;1-(3,5-ditert-butyl-4-hydroxyphenyl)undec-10-en-1-one;2-oct-7-enyloxirane
PubChem CID158648417
Molecular FormulaC68H112O6
Molecular Weight1025.64 g/mol
Exact Mass1024.85
IUPAC Name(E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-17-(oxiran-2-yl)heptadec-10-en-1-one;1-(3,5-ditert-butyl-4-hydroxyphenyl)undec-10-en-1-one;2-oct-7-enyloxirane
SMILESC=CCCCCCCC1CO1.C=CCCCCCCCCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(C(=O)CCCCCCCC/C=C/CCCCCCC2CO2)cc(C(C)(C)C)c1O
InChIInChI=1S/C33H54O3.C25H40O2.C10H18O/c1-32(2,3)28-23-26(24-29(31(28)35)33(4,5)6)30(34)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-27-25-36-27;1-8-9-10-11-12-13-14-15-16-22(26)19-17-20(24(2,3)4)23(27)21(18-19)25(5,6)7;1-2-3-4-5-6-7-8-10-9-11-10/h7,9,23-24,27,35H,8,10-22,25H2,1-6H3;8,17-18,27H,1,9-16H2,2-7H3;2,10H,1,3-9H2/b9-7+;;
InChIKeyIBGINZVXUIQAEW-OJYIHNBOSA-N
XLogP19.97
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.64
LogP ≤ 519.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-17-(oxiran-2-yl)heptadec-10-en-1-one;1-(3,5-ditert-butyl-4-hydroxyphenyl)undec-10-en-1-one;2-oct-7-enyloxirane?
The IUPAC name of (E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-17-(oxiran-2-yl)heptadec-10-en-1-one;1-(3,5-ditert-butyl-4-hydroxyphenyl)undec-10-en-1-one;2-oct-7-enyloxirane (CID 158648417) is (E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-17-(oxiran-2-yl)heptadec-10-en-1-one;1-(3,5-ditert-butyl-4-hydroxyphenyl)undec-10-en-1-one;2-oct-7-enyloxirane.
What is the SMILES notation for (E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-17-(oxiran-2-yl)heptadec-10-en-1-one;1-(3,5-ditert-butyl-4-hydroxyphenyl)undec-10-en-1-one;2-oct-7-enyloxirane?
The canonical SMILES for (E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-17-(oxiran-2-yl)heptadec-10-en-1-one;1-(3,5-ditert-butyl-4-hydroxyphenyl)undec-10-en-1-one;2-oct-7-enyloxirane is C=CCCCCCCC1CO1.C=CCCCCCCCCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(C(=O)CCCCCCCC/C=C/CCCCCCC2CO2)cc(C(C)(C)C)c1O.
What is the InChIKey of (E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-17-(oxiran-2-yl)heptadec-10-en-1-one;1-(3,5-ditert-butyl-4-hydroxyphenyl)undec-10-en-1-one;2-oct-7-enyloxirane?
The InChIKey is IBGINZVXUIQAEW-OJYIHNBOSA-N. The full InChI is InChI=1S/C33H54O3.C25H40O2.C10H18O/c1-32(2,3)28-23-26(24-29(31(28)35)33(4,5)6)30(34)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-27-25-36-27;1-8-9-10-11-12-13-14-15-16-22(26)19-17-20(24(2,3)4)23(27)21(18-19)25(5,6)7;1-2-3-4-5-6-7-8-10-9-11-10/h7,9,23-24,27,35H,8,10-22,25H2,1-6H3;8,17-18,27H,1,9-16H2,2-7H3;2,10H,1,3-9H2/b9-7+;;.
What are the key properties of (E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-17-(oxiran-2-yl)heptadec-10-en-1-one;1-(3,5-ditert-butyl-4-hydroxyphenyl)undec-10-en-1-one;2-oct-7-enyloxirane?
(E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-17-(oxiran-2-yl)heptadec-10-en-1-one;1-(3,5-ditert-butyl-4-hydroxyphenyl)undec-10-en-1-one;2-oct-7-enyloxirane has a molecular weight of 1025.64 g/mol, XLogP of 19.97, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-17-(oxiran-2-yl)heptadec-10-en-1-one;1-(3,5-ditert-butyl-4-hydroxyphenyl)undec-10-en-1-one;2-oct-7-enyloxirane is sourced from PubChem (CID 158648417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).