5-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione

C28H48O3 — CID 58488759

IUPAC5-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=CC1=O
InChIInChI=1S/C28H48O3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7,31)18-16-25-19-26(29)23(5)24(6)27(25)30/h19-22,31H,8-18H2,1-7H3/t21-,22-,28-/m1/s1
InChIKeyXEXGHDCZBILZDD-DQCZWYHMSA-N
MW432.69 g/mol
LogP7.37
Rot. Bonds15

About 5-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione

5-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 58488759) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is 5-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID58488759
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Name5-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=CC1=O
InChIInChI=1S/C28H48O3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7,31)18-16-25-19-26(29)23(5)24(6)27(25)30/h19-22,31H,8-18H2,1-7H3/t21-,22-,28-/m1/s1
InChIKeyXEXGHDCZBILZDD-DQCZWYHMSA-N
XLogP7.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

Tocopherol quinone
CID 2734086
2-(3-Hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 24205
Vatiquinone
CID 46184405
gamma-Tocopheryl quinone
CID 10320624
beta-Tocopheryl quinone
CID 12444428
ficulinic acid A
CID 6438484
ficulinic acid B
CID 6438485
3-Hydroxybisabola-1,10-dien-9-one
CID 14633004
2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-6-methylcyclohexa-2,5-diene-1,4-dione
CID 49765076
(4S)-4-hydroxy-4-methyl-2-[(3R)-2-methyl-6-oxoheptan-3-yl]cyclohex-2-en-1-one
CID 21580967
Grandilobatin C
CID 24899406
Grandilobatin E
CID 44585761

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione (CID 58488759) is 5-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=CC1=O.
What is the InChIKey of 5-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is XEXGHDCZBILZDD-DQCZWYHMSA-N. The full InChI is InChI=1S/C28H48O3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7,31)18-16-25-19-26(29)23(5)24(6)27(25)30/h19-22,31H,8-18H2,1-7H3/t21-,22-,28-/m1/s1.
What are the key properties of 5-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
5-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 432.69 g/mol, XLogP of 7.37, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 58488759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).