2-[(E,7R,11R)-1-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione

C27H44O3 — CID 175429400

IUPAC2-[(E,7R,11R)-1-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C=C(C(O)/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C1=O
InChIInChI=1S/C27H44O3/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-26(29)25-18-24(28)17-23(6)27(25)30/h16-21,26,29H,7-15H2,1-6H3/b22-16+/t20-,21-,26?/m1/s1
InChIKeyWAIRMQICOBWIOJ-NRQNOAITSA-N
MW416.65 g/mol
LogP6.76
Rot. Bonds14

About 2-[(E,7R,11R)-1-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione

2-[(E,7R,11R)-1-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 175429400) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is 2-[(E,7R,11R)-1-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(E,7R,11R)-1-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID175429400
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name2-[(E,7R,11R)-1-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C=C(C(O)/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C1=O
InChIInChI=1S/C27H44O3/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-26(29)25-18-24(28)17-23(6)27(25)30/h16-21,26,29H,7-15H2,1-6H3/b22-16+/t20-,21-,26?/m1/s1
InChIKeyWAIRMQICOBWIOJ-NRQNOAITSA-N
XLogP6.76
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 56.76
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 2-[(E,7R,11R)-1-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(E,7R,11R)-1-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione (CID 175429400) is 2-[(E,7R,11R)-1-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(E,7R,11R)-1-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(E,7R,11R)-1-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C=C(C(O)/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C1=O.
What is the InChIKey of 2-[(E,7R,11R)-1-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is WAIRMQICOBWIOJ-NRQNOAITSA-N. The full InChI is InChI=1S/C27H44O3/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-26(29)25-18-24(28)17-23(6)27(25)30/h16-21,26,29H,7-15H2,1-6H3/b22-16+/t20-,21-,26?/m1/s1.
What are the key properties of 2-[(E,7R,11R)-1-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
2-[(E,7R,11R)-1-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 416.65 g/mol, XLogP of 6.76, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,7R,11R)-1-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 175429400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).