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

C28H40O3 — CID 162900794

IUPAC2-[(2E,6E,9S,10E)-9-methoxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESCO[C@H](/C=C(\C)CCC=C(C)C)C/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=C(C)C1=O
InChIInChI=1S/C28H40O3/c1-20(2)10-8-12-22(4)16-27(31-7)17-23(5)13-9-11-21(3)14-15-25-19-26(29)18-24(6)28(25)30/h10,13-14,16,18-19,27H,8-9,11-12,15,17H2,1-7H3/b21-14+,22-16+,23-13+/t27-/m1/s1
InChIKeyKCDGWQPAHUYVSS-UOBSSTBTSA-N
MW424.63 g/mol
LogP7.17
Rot. Bonds12

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

2-[(2E,6E,9S,10E)-9-methoxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 162900794) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is 2-[(2E,6E,9S,10E)-9-methoxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(2E,6E,9S,10E)-9-methoxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID162900794
Molecular FormulaC28H40O3
Molecular Weight424.63 g/mol
Exact Mass424.30
IUPAC Name2-[(2E,6E,9S,10E)-9-methoxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESCO[C@H](/C=C(\C)CCC=C(C)C)C/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=C(C)C1=O
InChIInChI=1S/C28H40O3/c1-20(2)10-8-12-22(4)16-27(31-7)17-23(5)13-9-11-21(3)14-15-25-19-26(29)18-24(6)28(25)30/h10,13-14,16,18-19,27H,8-9,11-12,15,17H2,1-7H3/b21-14+,22-16+,23-13+/t27-/m1/s1
InChIKeyKCDGWQPAHUYVSS-UOBSSTBTSA-N
XLogP7.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 57.17
H-Bond Donors ≤ 50
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,9S,10E)-9-methoxy-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,9S,10E)-9-methoxy-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,9S,10E)-9-methoxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione (CID 162900794) is 2-[(2E,6E,9S,10E)-9-methoxy-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,9S,10E)-9-methoxy-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,9S,10E)-9-methoxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione is CO[C@H](/C=C(\C)CCC=C(C)C)C/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=C(C)C1=O.
What is the InChIKey of 2-[(2E,6E,9S,10E)-9-methoxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is KCDGWQPAHUYVSS-UOBSSTBTSA-N. The full InChI is InChI=1S/C28H40O3/c1-20(2)10-8-12-22(4)16-27(31-7)17-23(5)13-9-11-21(3)14-15-25-19-26(29)18-24(6)28(25)30/h10,13-14,16,18-19,27H,8-9,11-12,15,17H2,1-7H3/b21-14+,22-16+,23-13+/t27-/m1/s1.
What are the key properties of 2-[(2E,6E,9S,10E)-9-methoxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
2-[(2E,6E,9S,10E)-9-methoxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 424.63 g/mol, XLogP of 7.17, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E,9S,10E)-9-methoxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 162900794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).