2,6-dihydroxy-4,5-di(octanoyl)cyclohexa-2,4-dien-1-one

C22H34O5 — CID 67913632

IUPAC2,6-dihydroxy-4,5-di(octanoyl)cyclohexa-2,4-dien-1-one
SMILESCCCCCCCC(=O)C1=C(C(=O)CCCCCCC)C(O)C(=O)C(O)=C1
InChIInChI=1S/C22H34O5/c1-3-5-7-9-11-13-17(23)16-15-19(25)21(26)22(27)20(16)18(24)14-12-10-8-6-4-2/h15,22,25,27H,3-14H2,1-2H3
InChIKeyUPPITZDKWKRXGI-UHFFFAOYSA-N
MW378.51 g/mol
LogP4.53
Rot. Bonds14

About 2,6-dihydroxy-4,5-di(octanoyl)cyclohexa-2,4-dien-1-one

2,6-dihydroxy-4,5-di(octanoyl)cyclohexa-2,4-dien-1-one (PubChem CID 67913632) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is 2,6-dihydroxy-4,5-di(octanoyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,6-dihydroxy-4,5-di(octanoyl)cyclohexa-2,4-dien-1-one
PubChem CID67913632
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name2,6-dihydroxy-4,5-di(octanoyl)cyclohexa-2,4-dien-1-one
SMILESCCCCCCCC(=O)C1=C(C(=O)CCCCCCC)C(O)C(=O)C(O)=C1
InChIInChI=1S/C22H34O5/c1-3-5-7-9-11-13-17(23)16-15-19(25)21(26)22(27)20(16)18(24)14-12-10-8-6-4-2/h15,22,25,27H,3-14H2,1-2H3
InChIKeyUPPITZDKWKRXGI-UHFFFAOYSA-N
XLogP4.53
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxy-3-octanoylphenyl)octan-1-one
CID 23530125
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-phenylheptadecan-1-one
CID 577626
1-(4-hydroxyphenyl)nonan-1-one
CID 170171737
1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one
CID 101036132
1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
CID 44588789
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
CID 10875803
CID 10875803
1-(4-hydroxythiophen-2-yl)decan-1-one
CID 59180368
1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751

Frequently Asked Questions

What is the IUPAC name of 2,6-dihydroxy-4,5-di(octanoyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 2,6-dihydroxy-4,5-di(octanoyl)cyclohexa-2,4-dien-1-one (CID 67913632) is 2,6-dihydroxy-4,5-di(octanoyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,6-dihydroxy-4,5-di(octanoyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,6-dihydroxy-4,5-di(octanoyl)cyclohexa-2,4-dien-1-one is CCCCCCCC(=O)C1=C(C(=O)CCCCCCC)C(O)C(=O)C(O)=C1.
What is the InChIKey of 2,6-dihydroxy-4,5-di(octanoyl)cyclohexa-2,4-dien-1-one?
The InChIKey is UPPITZDKWKRXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-3-5-7-9-11-13-17(23)16-15-19(25)21(26)22(27)20(16)18(24)14-12-10-8-6-4-2/h15,22,25,27H,3-14H2,1-2H3.
What are the key properties of 2,6-dihydroxy-4,5-di(octanoyl)cyclohexa-2,4-dien-1-one?
2,6-dihydroxy-4,5-di(octanoyl)cyclohexa-2,4-dien-1-one has a molecular weight of 378.51 g/mol, XLogP of 4.53, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydroxy-4,5-di(octanoyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 67913632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).