5-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)nonane-2,4,6,8-tetrone

C15H18O6 — CID 155776787

IUPAC5-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)nonane-2,4,6,8-tetrone
SMILESCC(=O)CC(=O)C(C(=O)CC(C)=O)C1(O)C=CC=CC1O
InChIInChI=1S/C15H18O6/c1-9(16)7-11(18)14(12(19)8-10(2)17)15(21)6-4-3-5-13(15)20/h3-6,13-14,20-21H,7-8H2,1-2H3
InChIKeyDXHLWWIWDRRXMW-UHFFFAOYSA-N
MW294.30 g/mol
LogP-0.08
Rot. Bonds7

About 5-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)nonane-2,4,6,8-tetrone

5-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)nonane-2,4,6,8-tetrone (PubChem CID 155776787) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is 5-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)nonane-2,4,6,8-tetrone.

Molecular Properties

Compound Name5-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)nonane-2,4,6,8-tetrone
PubChem CID155776787
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name5-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)nonane-2,4,6,8-tetrone
SMILESCC(=O)CC(=O)C(C(=O)CC(C)=O)C1(O)C=CC=CC1O
InChIInChI=1S/C15H18O6/c1-9(16)7-11(18)14(12(19)8-10(2)17)15(21)6-4-3-5-13(15)20/h3-6,13-14,20-21H,7-8H2,1-2H3
InChIKeyDXHLWWIWDRRXMW-UHFFFAOYSA-N
XLogP-0.08
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Bca 8
CID 139583803
(4R)-3,4-dihydroxy-2-[[(1S,5R)-5-hydroxy-2-[(2Z,5E)-7-hydroxy-6-methylhepta-2,5-dien-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one
CID 162878552
(4R)-3,4-dihydroxy-2-[[(1S,5S)-5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one
CID 163049609
Methyl 5-(2-hydroxy-2-methylphenyl)-3,5-dioxopentanoate
CID 19913834
(6S,7R,8E,10E,12Z,14E)-16-cyclohexyl-6,7,16-trihydroxyhexadeca-8,10,12,14-tetraen-2-one
CID 54112177
(4S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one
CID 71064409
(4S,5S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one
CID 89743257
4,5-Dihydroxy-4-(6-methylcyclohex-2-en-1-yl)hexan-2-one
CID 91293110
(4E,11R,12E,14E,16E)-6-hydroxy-5,9,11,17-tetramethylnonadeca-4,12,14,16-tetraene-2,8,10-trione
CID 167268145
1,3-Bis(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propane-1,2,3-trione
CID 175516685
3,4-dihydroxy-4-[(E)-1-hydroxy-4-methylpent-2-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one
CID 11602740
(8E,10E,12E,14E)-16-cyclohexyl-6,7,16-trihydroxyhexadeca-8,10,12,14-tetraen-2-one
CID 23389302

Frequently Asked Questions

What is the IUPAC name of 5-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)nonane-2,4,6,8-tetrone?
The IUPAC name of 5-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)nonane-2,4,6,8-tetrone (CID 155776787) is 5-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)nonane-2,4,6,8-tetrone.
What is the SMILES notation for 5-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)nonane-2,4,6,8-tetrone?
The canonical SMILES for 5-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)nonane-2,4,6,8-tetrone is CC(=O)CC(=O)C(C(=O)CC(C)=O)C1(O)C=CC=CC1O.
What is the InChIKey of 5-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)nonane-2,4,6,8-tetrone?
The InChIKey is DXHLWWIWDRRXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6/c1-9(16)7-11(18)14(12(19)8-10(2)17)15(21)6-4-3-5-13(15)20/h3-6,13-14,20-21H,7-8H2,1-2H3.
What are the key properties of 5-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)nonane-2,4,6,8-tetrone?
5-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)nonane-2,4,6,8-tetrone has a molecular weight of 294.30 g/mol, XLogP of -0.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)nonane-2,4,6,8-tetrone is sourced from PubChem (CID 155776787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).