2-hexadecyl-5-methylcyclohexa-2,5-diene-1,4-dione

C23H38O2 — CID 91743440

IUPAC2-hexadecyl-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCCCCC1=CC(=O)C(C)=CC1=O
InChIInChI=1S/C23H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19-22(24)20(2)18-23(21)25/h18-19H,3-17H2,1-2H3
InChIKeyZCCGQRQDHVKVQB-UHFFFAOYSA-N
MW346.56 g/mol
LogP6.88
Rot. Bonds15

About 2-hexadecyl-5-methylcyclohexa-2,5-diene-1,4-dione

2-hexadecyl-5-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 91743440) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 2-hexadecyl-5-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-hexadecyl-5-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID91743440
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name2-hexadecyl-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCCCCC1=CC(=O)C(C)=CC1=O
InChIInChI=1S/C23H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19-22(24)20(2)18-23(21)25/h18-19H,3-17H2,1-2H3
InChIKeyZCCGQRQDHVKVQB-UHFFFAOYSA-N
XLogP6.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

2,5-dipentylcyclohexa-2,5-diene-1,4-dione
CID 11149332
2-decyl-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 15091458
2-heptylcyclohexa-2,5-diene-1,4-dione
CID 154029427
3-chloro-2-methyl-5-tridecylcyclohexa-2,5-diene-1,4-dione
CID 14066044
2,6-diheptylcyclohexa-2,5-diene-1,4-dione
CID 169217749
2-hexylnaphthalene-1,4-dione
CID 14200725
2-heptylnaphthalene-1,4-dione
CID 3016258
3-hexylfuran-2,5-dione
CID 15882442
3-pentadecylpyrrole-2,5-dione
CID 15598201
3-docosylpyrrole-2,5-dione
CID 57312811
3-tetradecylfuran-2,5-dione
CID 10565758
4-butylimino-2,5-dimethylcyclohexa-2,5-dien-1-one
CID 132567950

Frequently Asked Questions

What is the IUPAC name of 2-hexadecyl-5-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-hexadecyl-5-methylcyclohexa-2,5-diene-1,4-dione (CID 91743440) is 2-hexadecyl-5-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-hexadecyl-5-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-hexadecyl-5-methylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCCCCCCCC1=CC(=O)C(C)=CC1=O.
What is the InChIKey of 2-hexadecyl-5-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is ZCCGQRQDHVKVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19-22(24)20(2)18-23(21)25/h18-19H,3-17H2,1-2H3.
What are the key properties of 2-hexadecyl-5-methylcyclohexa-2,5-diene-1,4-dione?
2-hexadecyl-5-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 346.56 g/mol, XLogP of 6.88, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecyl-5-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 91743440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).