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

C28H46O3 — CID 175429416

IUPAC5-[(E,7R,11R)-1-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(C(O)/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=CC1=O
InChIInChI=1S/C28H46O3/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-22(5)17-27(30)25-18-26(29)23(6)24(7)28(25)31/h17-21,27,30H,8-16H2,1-7H3/b22-17+/t20-,21-,27?/m1/s1
InChIKeyIIWHOQOQEPMAAO-YBHXWMKKSA-N
MW430.67 g/mol
LogP7.15
Rot. Bonds14

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

5-[(E,7R,11R)-1-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 175429416) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is 5-[(E,7R,11R)-1-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-[(E,7R,11R)-1-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID175429416
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
IUPAC Name5-[(E,7R,11R)-1-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(C(O)/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=CC1=O
InChIInChI=1S/C28H46O3/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-22(5)17-27(30)25-18-26(29)23(6)24(7)28(25)31/h17-21,27,30H,8-16H2,1-7H3/b22-17+/t20-,21-,27?/m1/s1
InChIKeyIIWHOQOQEPMAAO-YBHXWMKKSA-N
XLogP7.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 57.15
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E,7R,11R)-1-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-[(E,7R,11R)-1-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione (CID 175429416) is 5-[(E,7R,11R)-1-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-[(E,7R,11R)-1-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-[(E,7R,11R)-1-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(C(O)/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=CC1=O.
What is the InChIKey of 5-[(E,7R,11R)-1-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is IIWHOQOQEPMAAO-YBHXWMKKSA-N. The full InChI is InChI=1S/C28H46O3/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-22(5)17-27(30)25-18-26(29)23(6)24(7)28(25)31/h17-21,27,30H,8-16H2,1-7H3/b22-17+/t20-,21-,27?/m1/s1.
What are the key properties of 5-[(E,7R,11R)-1-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
5-[(E,7R,11R)-1-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 430.67 g/mol, XLogP of 7.15, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E,7R,11R)-1-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 175429416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).