5-methoxy-2-methyl-3-(9,11,13,15-tetramethylheptadecyl)cyclohexa-2,5-diene-1,4-dione

C29H50O3 — CID 71434663

IUPAC5-methoxy-2-methyl-3-(9,11,13,15-tetramethylheptadecyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCC(C)CC(C)CC(C)CC(C)CCCCCCCCC1=C(C)C(=O)C=C(OC)C1=O
InChIInChI=1S/C29H50O3/c1-8-21(2)17-23(4)19-24(5)18-22(3)15-13-11-9-10-12-14-16-26-25(6)27(30)20-28(32-7)29(26)31/h20-24H,8-19H2,1-7H3
InChIKeyKHHZVKWVVWMRKC-UHFFFAOYSA-N
MW446.72 g/mol
LogP8.23
Rot. Bonds17

About 5-methoxy-2-methyl-3-(9,11,13,15-tetramethylheptadecyl)cyclohexa-2,5-diene-1,4-dione

5-methoxy-2-methyl-3-(9,11,13,15-tetramethylheptadecyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 71434663) has the molecular formula C29H50O3 and a molecular weight of 446.72 g/mol. Its IUPAC name is 5-methoxy-2-methyl-3-(9,11,13,15-tetramethylheptadecyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-methoxy-2-methyl-3-(9,11,13,15-tetramethylheptadecyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID71434663
Molecular FormulaC29H50O3
Molecular Weight446.72 g/mol
Exact Mass446.38
IUPAC Name5-methoxy-2-methyl-3-(9,11,13,15-tetramethylheptadecyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCC(C)CC(C)CC(C)CC(C)CCCCCCCCC1=C(C)C(=O)C=C(OC)C1=O
InChIInChI=1S/C29H50O3/c1-8-21(2)17-23(4)19-24(5)18-22(3)15-13-11-9-10-12-14-16-26-25(6)27(30)20-28(32-7)29(26)31/h20-24H,8-19H2,1-7H3
InChIKeyKHHZVKWVVWMRKC-UHFFFAOYSA-N
XLogP8.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-methyl-3-(9,11,13,15-tetramethylheptadecyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-methoxy-2-methyl-3-(9,11,13,15-tetramethylheptadecyl)cyclohexa-2,5-diene-1,4-dione (CID 71434663) is 5-methoxy-2-methyl-3-(9,11,13,15-tetramethylheptadecyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-methoxy-2-methyl-3-(9,11,13,15-tetramethylheptadecyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-methoxy-2-methyl-3-(9,11,13,15-tetramethylheptadecyl)cyclohexa-2,5-diene-1,4-dione is CCC(C)CC(C)CC(C)CC(C)CCCCCCCCC1=C(C)C(=O)C=C(OC)C1=O.
What is the InChIKey of 5-methoxy-2-methyl-3-(9,11,13,15-tetramethylheptadecyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is KHHZVKWVVWMRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O3/c1-8-21(2)17-23(4)19-24(5)18-22(3)15-13-11-9-10-12-14-16-26-25(6)27(30)20-28(32-7)29(26)31/h20-24H,8-19H2,1-7H3.
What are the key properties of 5-methoxy-2-methyl-3-(9,11,13,15-tetramethylheptadecyl)cyclohexa-2,5-diene-1,4-dione?
5-methoxy-2-methyl-3-(9,11,13,15-tetramethylheptadecyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 446.72 g/mol, XLogP of 8.23, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methyl-3-(9,11,13,15-tetramethylheptadecyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 71434663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).