2-hydroxy-5-methoxy-3-(2,6,10-trimethyldodecan-3-yl)cyclohexa-2,5-diene-1,4-dione

C22H36O4 — CID 177255853

IUPAC2-hydroxy-5-methoxy-3-(2,6,10-trimethyldodecan-3-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCC(C)CCCC(C)CCC(C1=C(O)C(=O)C=C(OC)C1=O)C(C)C
InChIInChI=1S/C22H36O4/c1-7-15(4)9-8-10-16(5)11-12-17(14(2)3)20-21(24)18(23)13-19(26-6)22(20)25/h13-17,24H,7-12H2,1-6H3
InChIKeyOSAUREUBZCMWQI-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.39
Rot. Bonds11

About 2-hydroxy-5-methoxy-3-(2,6,10-trimethyldodecan-3-yl)cyclohexa-2,5-diene-1,4-dione

2-hydroxy-5-methoxy-3-(2,6,10-trimethyldodecan-3-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 177255853) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 2-hydroxy-5-methoxy-3-(2,6,10-trimethyldodecan-3-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-hydroxy-5-methoxy-3-(2,6,10-trimethyldodecan-3-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID177255853
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name2-hydroxy-5-methoxy-3-(2,6,10-trimethyldodecan-3-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCC(C)CCCC(C)CCC(C1=C(O)C(=O)C=C(OC)C1=O)C(C)C
InChIInChI=1S/C22H36O4/c1-7-15(4)9-8-10-16(5)11-12-17(14(2)3)20-21(24)18(23)13-19(26-6)22(20)25/h13-17,24H,7-12H2,1-6H3
InChIKeyOSAUREUBZCMWQI-UHFFFAOYSA-N
XLogP5.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

3-Hydroxy-2-((1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-5-pentyl-2,5-cyclohexadiene-1,4-dione
CID 11393311
Bolinaquinone
CID 10066979
5-O-Methylembelin
CID 171489
Sorgoleone
CID 6475682
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
Sorgoleone 358
CID 14427830
3-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 11187469
Sorgoleone-360
CID 76308647
Sorgoleone-362
CID 76312344
2,5-Dimethoxy-3-tridecyl-[1,4]benzoquinone
CID 145696

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-methoxy-3-(2,6,10-trimethyldodecan-3-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-hydroxy-5-methoxy-3-(2,6,10-trimethyldodecan-3-yl)cyclohexa-2,5-diene-1,4-dione (CID 177255853) is 2-hydroxy-5-methoxy-3-(2,6,10-trimethyldodecan-3-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-hydroxy-5-methoxy-3-(2,6,10-trimethyldodecan-3-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-hydroxy-5-methoxy-3-(2,6,10-trimethyldodecan-3-yl)cyclohexa-2,5-diene-1,4-dione is CCC(C)CCCC(C)CCC(C1=C(O)C(=O)C=C(OC)C1=O)C(C)C.
What is the InChIKey of 2-hydroxy-5-methoxy-3-(2,6,10-trimethyldodecan-3-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is OSAUREUBZCMWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-7-15(4)9-8-10-16(5)11-12-17(14(2)3)20-21(24)18(23)13-19(26-6)22(20)25/h13-17,24H,7-12H2,1-6H3.
What are the key properties of 2-hydroxy-5-methoxy-3-(2,6,10-trimethyldodecan-3-yl)cyclohexa-2,5-diene-1,4-dione?
2-hydroxy-5-methoxy-3-(2,6,10-trimethyldodecan-3-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 364.53 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-methoxy-3-(2,6,10-trimethyldodecan-3-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 177255853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).