2-methyl-6-(3-methyl-7-oxoocta-2,5-dienyl)cyclohexa-2,5-diene-1,4-dione

C16H18O3 — CID 123611826

IUPAC2-methyl-6-(3-methyl-7-oxoocta-2,5-dienyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(=O)C=CCC(C)=CCC1=CC(=O)C=C(C)C1=O
InChIInChI=1S/C16H18O3/c1-11(5-4-6-13(3)17)7-8-14-10-15(18)9-12(2)16(14)19/h4,6-7,9-10H,5,8H2,1-3H3
InChIKeyTWUGTWWCFXHNCH-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.88
Rot. Bonds5

About 2-methyl-6-(3-methyl-7-oxoocta-2,5-dienyl)cyclohexa-2,5-diene-1,4-dione

2-methyl-6-(3-methyl-7-oxoocta-2,5-dienyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 123611826) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-methyl-6-(3-methyl-7-oxoocta-2,5-dienyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methyl-6-(3-methyl-7-oxoocta-2,5-dienyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID123611826
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name2-methyl-6-(3-methyl-7-oxoocta-2,5-dienyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(=O)C=CCC(C)=CCC1=CC(=O)C=C(C)C1=O
InChIInChI=1S/C16H18O3/c1-11(5-4-6-13(3)17)7-8-14-10-15(18)9-12(2)16(14)19/h4,6-7,9-10H,5,8H2,1-3H3
InChIKeyTWUGTWWCFXHNCH-UHFFFAOYSA-N
XLogP2.88
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2E,6E,10E)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione
CID 101242469
2-(chloromethyl)-6-methylcyclohexa-2,5-diene-1,4-dione
CID 100966393
2-methoxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
CID 11724955
(Z)-5-oxohex-3-enoic acid
CID 14088633
2-(3-hydroxybutyl)-6-methylcyclohexa-2,5-diene-1,4-dione
CID 57039313
(E)-1-phenylhex-3-ene-1,5-dione
CID 15568424
ethyl (E)-5-oxohex-3-enoate
CID 15568425
(E)-5-(3-methyl-1,2,4-triazol-4-yl)pent-3-en-2-one
CID 118401854
2-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl)cyclohexa-2,5-diene-1,4-dione
CID 163080709
2-(3,7,11,15-tetramethylhexadec-2-enyl)cyclohexa-2,5-diene-1,4-dione
CID 54536347
tert-butyl (E)-5-oxohex-3-enoate
CID 102126041
3-ethyl-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
CID 165162800

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-methyl-7-oxoocta-2,5-dienyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methyl-6-(3-methyl-7-oxoocta-2,5-dienyl)cyclohexa-2,5-diene-1,4-dione (CID 123611826) is 2-methyl-6-(3-methyl-7-oxoocta-2,5-dienyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methyl-6-(3-methyl-7-oxoocta-2,5-dienyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methyl-6-(3-methyl-7-oxoocta-2,5-dienyl)cyclohexa-2,5-diene-1,4-dione is CC(=O)C=CCC(C)=CCC1=CC(=O)C=C(C)C1=O.
What is the InChIKey of 2-methyl-6-(3-methyl-7-oxoocta-2,5-dienyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is TWUGTWWCFXHNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-11(5-4-6-13(3)17)7-8-14-10-15(18)9-12(2)16(14)19/h4,6-7,9-10H,5,8H2,1-3H3.
What are the key properties of 2-methyl-6-(3-methyl-7-oxoocta-2,5-dienyl)cyclohexa-2,5-diene-1,4-dione?
2-methyl-6-(3-methyl-7-oxoocta-2,5-dienyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 258.32 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-methyl-7-oxoocta-2,5-dienyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 123611826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).