2-[(2E,6E,9R,10E)-9-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione

C27H38O3 — CID 162967210

IUPAC2-[(2E,6E,9R,10E)-9-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCC/C(C)=C/[C@H](O)C/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=C(C)C1=O
InChIInChI=1S/C27H38O3/c1-19(2)9-7-11-21(4)15-25(28)16-22(5)12-8-10-20(3)13-14-24-18-26(29)17-23(6)27(24)30/h9,12-13,15,17-18,25,28H,7-8,10-11,14,16H2,1-6H3/b20-13+,21-15+,22-12+/t25-/m0/s1
InChIKeyITPMCPADGKSIBU-BRLCAVIXSA-N
MW410.60 g/mol
LogP6.52
Rot. Bonds11

About 2-[(2E,6E,9R,10E)-9-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione

2-[(2E,6E,9R,10E)-9-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 162967210) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is 2-[(2E,6E,9R,10E)-9-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(2E,6E,9R,10E)-9-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID162967210
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name2-[(2E,6E,9R,10E)-9-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCC/C(C)=C/[C@H](O)C/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=C(C)C1=O
InChIInChI=1S/C27H38O3/c1-19(2)9-7-11-21(4)15-25(28)16-22(5)12-8-10-20(3)13-14-24-18-26(29)17-23(6)27(24)30/h9,12-13,15,17-18,25,28H,7-8,10-11,14,16H2,1-6H3/b20-13+,21-15+,22-12+/t25-/m0/s1
InChIKeyITPMCPADGKSIBU-BRLCAVIXSA-N
XLogP6.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 56.52
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'}

Analyze 2-[(2E,6E,9R,10E)-9-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E,9R,10E)-9-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(2E,6E,9R,10E)-9-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione (CID 162967210) is 2-[(2E,6E,9R,10E)-9-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(2E,6E,9R,10E)-9-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(2E,6E,9R,10E)-9-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione is CC(C)=CCC/C(C)=C/[C@H](O)C/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=C(C)C1=O.
What is the InChIKey of 2-[(2E,6E,9R,10E)-9-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is ITPMCPADGKSIBU-BRLCAVIXSA-N. The full InChI is InChI=1S/C27H38O3/c1-19(2)9-7-11-21(4)15-25(28)16-22(5)12-8-10-20(3)13-14-24-18-26(29)17-23(6)27(24)30/h9,12-13,15,17-18,25,28H,7-8,10-11,14,16H2,1-6H3/b20-13+,21-15+,22-12+/t25-/m0/s1.
What are the key properties of 2-[(2E,6E,9R,10E)-9-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
2-[(2E,6E,9R,10E)-9-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 410.60 g/mol, XLogP of 6.52, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E,9R,10E)-9-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 162967210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).