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

C27H38O3 — CID 11373241

IUPAC4-hydroxy-5-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-3,5-diene-1,2-dione
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(O)C(C)=CC(=O)C1=O
InChIInChI=1S/C27H38O3/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-24-26(29)23(6)18-25(28)27(24)30/h10,12,14,16,18,29H,7-9,11,13,15,17H2,1-6H3/b20-12+,21-14+,22-16+
InChIKeyFVQBZDGLZWKDHW-VOLDSXALSA-N
MW410.60 g/mol
LogP7.43
Rot. Bonds11

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

4-hydroxy-5-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-3,5-diene-1,2-dione (PubChem CID 11373241) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is 4-hydroxy-5-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-5-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-3,5-diene-1,2-dione
PubChem CID11373241
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name4-hydroxy-5-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-3,5-diene-1,2-dione
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(O)C(C)=CC(=O)C1=O
InChIInChI=1S/C27H38O3/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-24-26(29)23(6)18-25(28)27(24)30/h10,12,14,16,18,29H,7-9,11,13,15,17H2,1-6H3/b20-12+,21-14+,22-16+
InChIKeyFVQBZDGLZWKDHW-VOLDSXALSA-N
XLogP7.43
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 ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-hydroxy-5-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-3,5-diene-1,2-dione (CID 11373241) is 4-hydroxy-5-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-hydroxy-5-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-hydroxy-5-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-3,5-diene-1,2-dione is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(O)C(C)=CC(=O)C1=O.
What is the InChIKey of 4-hydroxy-5-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-3,5-diene-1,2-dione?
The InChIKey is FVQBZDGLZWKDHW-VOLDSXALSA-N. The full InChI is InChI=1S/C27H38O3/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-24-26(29)23(6)18-25(28)27(24)30/h10,12,14,16,18,29H,7-9,11,13,15,17H2,1-6H3/b20-12+,21-14+,22-16+.
What are the key properties of 4-hydroxy-5-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-3,5-diene-1,2-dione?
4-hydroxy-5-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-3,5-diene-1,2-dione has a molecular weight of 410.60 g/mol, XLogP of 7.43, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 11373241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).