3-decyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione

C16H24O4 — CID 118733904

IUPAC3-decyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIInChI=1S/C16H24O4/c1-2-3-4-5-6-7-8-9-10-12-15(19)13(17)11-14(18)16(12)20/h11,17,20H,2-10H2,1H3
InChIKeyWLCVFPZABWBOOK-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.92
Rot. Bonds9

About 3-decyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione

3-decyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione (PubChem CID 118733904) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 3-decyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-decyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
PubChem CID118733904
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name3-decyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIInChI=1S/C16H24O4/c1-2-3-4-5-6-7-8-9-10-12-15(19)13(17)11-14(18)16(12)20/h11,17,20H,2-10H2,1H3
InChIKeyWLCVFPZABWBOOK-UHFFFAOYSA-N
XLogP3.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.92
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

Idebenone
CID 3686
Embelin
CID 3218
3-Hydroxy-2-((1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-5-pentyl-2,5-cyclohexadiene-1,4-dione
CID 11393311
5-O-Methylembelin
CID 171489
Rapanone
CID 100659
Sorgoleone
CID 6475682
2,5-Dihydroxy-3-pentadecyl-1,4-benzoquinone
CID 4187769
2-Methoxy-6-undecyl-1,4-benzoquinone
CID 44559530
3-Hexadecyl-2-hydroxy-5-methoxy-2,5-cyclohexadiene-1,4-dione
CID 5318477
2-Hydroxy-5-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione
CID 167846
2-Hydroxy-5-methoxy-3-pentadecyl[1,4]benzoquinone
CID 4984595
Isoperezone
CID 178981

Frequently Asked Questions

What is the IUPAC name of 3-decyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-decyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione (CID 118733904) is 3-decyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-decyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-decyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O.
What is the InChIKey of 3-decyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is WLCVFPZABWBOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-2-3-4-5-6-7-8-9-10-12-15(19)13(17)11-14(18)16(12)20/h11,17,20H,2-10H2,1H3.
What are the key properties of 3-decyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
3-decyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 280.36 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 118733904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).