2,5-dihydroxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione

C20H32O4 — CID 118733905

IUPAC2,5-dihydroxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIInChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(23)17(21)15-18(22)20(16)24/h15,21,24H,2-14H2,1H3
InChIKeyQZRBZICRAFMUAQ-UHFFFAOYSA-N
MW336.47 g/mol
LogP5.48
Rot. Bonds13

About 2,5-dihydroxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione

2,5-dihydroxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione (PubChem CID 118733905) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 2,5-dihydroxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dihydroxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione
PubChem CID118733905
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name2,5-dihydroxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIInChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(23)17(21)15-18(22)20(16)24/h15,21,24H,2-14H2,1H3
InChIKeyQZRBZICRAFMUAQ-UHFFFAOYSA-N
XLogP5.48
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 55.48
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'}

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Related Compounds

3-[5-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
CID 19757218
2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione
CID 10036564
(4-hydroxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate
CID 4984594
3-[2-(3-butylphenyl)ethyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
CID 23646342
3-[1-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-4-hydroxy-5-methyl-6-tridecylcyclohexa-3,5-diene-1,2-dione
CID 171989736
5-ethoxy-2-hydroxy-3-pentadec-10-enylcyclohexa-2,5-diene-1,4-dione
CID 162831491
3-butyl-5-hydroxy-4-methylcyclohexa-3,5-diene-1,2-dione
CID 177409935
2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione
CID 22392317
2,3-didecylcyclohexa-2,5-diene-1,4-dione;hydrochloride
CID 175360456
3-dodecyl-4-hydroxy-8-methylnaphthalene-1,2-dione
CID 21325238
2,5-dihydroxy-3-[2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione
CID 11523380
5-hydroxy-6-octylquinoline-7,8-dione
CID 608651

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dihydroxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione (CID 118733905) is 2,5-dihydroxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dihydroxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dihydroxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O.
What is the InChIKey of 2,5-dihydroxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is QZRBZICRAFMUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(23)17(21)15-18(22)20(16)24/h15,21,24H,2-14H2,1H3.
What are the key properties of 2,5-dihydroxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione?
2,5-dihydroxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 336.47 g/mol, XLogP of 5.48, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 118733905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).