alpha-Tocotrienoxyl radical

C29H43O2 — CID 131769849

IUPAC—
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1(C)CCC2=C(C)C(=O)C(C)=C(C)[C]2O1
InChIInChI=1S/C29H43O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+
InChIKeyLALWPXWRMGORIU-KTWAZNHYSA-N
MW423.66 g/mol
LogP8.52
Rot. Bonds9

About alpha-Tocotrienoxyl radical

alpha-Tocotrienoxyl radical (PubChem CID 131769849) has the molecular formula C29H43O2 and a molecular weight of 423.66 g/mol.

Molecular Properties

Compound Namealpha-Tocotrienoxyl radical
PubChem CID131769849
Molecular FormulaC29H43O2
Molecular Weight423.66 g/mol
Exact Mass423.33
IUPAC Name—
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1(C)CCC2=C(C)C(=O)C(C)=C(C)[C]2O1
InChIInChI=1S/C29H43O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+
InChIKeyLALWPXWRMGORIU-KTWAZNHYSA-N
XLogP8.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.66
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8alpha-Hydroxy-gama-tocopherone
CID 131769847
2,5,8-Trimethyl-7-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one
CID 75033058
2,2,5,7,8-pentamethyl-4,8a-dihydro-3H-chromen-6-one
CID 53634395
(5E)-2-methanidyl-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one
CID 59271370
(5E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one
CID 59271371
(5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2-methanidyl-6,10-dimethyltrideca-1,5,10-trien-1-one
CID 59271498
(5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-1,5,10-trien-1-one
CID 59271499
8a-butyl-2-[(4E,8E)-4,8-dimethyltrideca-4,8-dienyl]-2,7,8-trimethyl-3,4-dihydrochromene
CID 59271505
8a-butyl-2-[(4E,8E)-4,8-dimethyltrideca-4,8-dienyl]-2,7,8-trimethyl-3,4-dihydrochromene
CID 59271506
2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one
CID 70537541
2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one
CID 70539095
2,6,10-Trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one
CID 72266578

Frequently Asked Questions

What is the IUPAC name of alpha-Tocotrienoxyl radical?
The IUPAC name of alpha-Tocotrienoxyl radical (CID 131769849) is not available.
What is the SMILES notation for alpha-Tocotrienoxyl radical?
The canonical SMILES for alpha-Tocotrienoxyl radical is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1(C)CCC2=C(C)C(=O)C(C)=C(C)[C]2O1.
What is the InChIKey of alpha-Tocotrienoxyl radical?
The InChIKey is LALWPXWRMGORIU-KTWAZNHYSA-N. The full InChI is InChI=1S/C29H43O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+.
What are the key properties of alpha-Tocotrienoxyl radical?
alpha-Tocotrienoxyl radical has a molecular weight of 423.66 g/mol, XLogP of 8.52, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for alpha-Tocotrienoxyl radical is sourced from PubChem (CID 131769849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).