2,5-dihydroxy-3-methyl-6-[(E)-nonadec-14-enyl]cyclohexa-2,5-diene-1,4-dione

C26H42O4 — CID 6383665

IUPAC2,5-dihydroxy-3-methyl-6-[(E)-nonadec-14-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESCCCC/C=C/CCCCCCCCCCCCCC1=C(O)C(=O)C(C)=C(O)C1=O
InChIInChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(29)23(27)21(2)24(28)26(22)30/h6-7,27,30H,3-5,8-20H2,1-2H3/b7-6+
InChIKeyUEFNZITZGVWLFK-VOTSOKGWSA-N
MW418.62 g/mol
LogP7.60
Rot. Bonds17

About 2,5-dihydroxy-3-methyl-6-[(E)-nonadec-14-enyl]cyclohexa-2,5-diene-1,4-dione

2,5-dihydroxy-3-methyl-6-[(E)-nonadec-14-enyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 6383665) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is 2,5-dihydroxy-3-methyl-6-[(E)-nonadec-14-enyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dihydroxy-3-methyl-6-[(E)-nonadec-14-enyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID6383665
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name2,5-dihydroxy-3-methyl-6-[(E)-nonadec-14-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESCCCC/C=C/CCCCCCCCCCCCCC1=C(O)C(=O)C(C)=C(O)C1=O
InChIInChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(29)23(27)21(2)24(28)26(22)30/h6-7,27,30H,3-5,8-20H2,1-2H3/b7-6+
InChIKeyUEFNZITZGVWLFK-VOTSOKGWSA-N
XLogP7.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-3-methyl-6-[(E)-nonadec-14-enyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dihydroxy-3-methyl-6-[(E)-nonadec-14-enyl]cyclohexa-2,5-diene-1,4-dione (CID 6383665) is 2,5-dihydroxy-3-methyl-6-[(E)-nonadec-14-enyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dihydroxy-3-methyl-6-[(E)-nonadec-14-enyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dihydroxy-3-methyl-6-[(E)-nonadec-14-enyl]cyclohexa-2,5-diene-1,4-dione is CCCC/C=C/CCCCCCCCCCCCCC1=C(O)C(=O)C(C)=C(O)C1=O.
What is the InChIKey of 2,5-dihydroxy-3-methyl-6-[(E)-nonadec-14-enyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is UEFNZITZGVWLFK-VOTSOKGWSA-N. The full InChI is InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(29)23(27)21(2)24(28)26(22)30/h6-7,27,30H,3-5,8-20H2,1-2H3/b7-6+.
What are the key properties of 2,5-dihydroxy-3-methyl-6-[(E)-nonadec-14-enyl]cyclohexa-2,5-diene-1,4-dione?
2,5-dihydroxy-3-methyl-6-[(E)-nonadec-14-enyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 418.62 g/mol, XLogP of 7.60, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-3-methyl-6-[(E)-nonadec-14-enyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 6383665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).