3-methoxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione

C16H22O3 — CID 102204926

IUPAC3-methoxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C([C@H](C)CCC=C(C)C)C(=O)C=C(C)C1=O
InChIInChI=1S/C16H22O3/c1-10(2)7-6-8-11(3)14-13(17)9-12(4)15(18)16(14)19-5/h7,9,11H,6,8H2,1-5H3/t11-/m1/s1
InChIKeyZRYXYAKZPMCVPG-LLVKDONJSA-N
MW262.35 g/mol
LogP3.37
Rot. Bonds5

About 3-methoxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione

3-methoxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 102204926) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-methoxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-methoxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID102204926
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name3-methoxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C([C@H](C)CCC=C(C)C)C(=O)C=C(C)C1=O
InChIInChI=1S/C16H22O3/c1-10(2)7-6-8-11(3)14-13(17)9-12(4)15(18)16(14)19-5/h7,9,11H,6,8H2,1-5H3/t11-/m1/s1
InChIKeyZRYXYAKZPMCVPG-LLVKDONJSA-N
XLogP3.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.37
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'}

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Related Compounds

4-hydroxy-5-methyl-3-(6-methylhept-5-en-2-yl)cyclohexa-3,5-diene-1,2-dione
CID 14563008
2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione;3-hydroxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
CID 70152466
[4-hydroxy-5-methyl-2-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate
CID 162981815
2,3-dimethoxy-5-methyl(513C)cyclohexa-2,5-diene-1,4-dione
CID 102024509
4,5-dimethoxy-2-(6-methylhept-5-en-2-yl)phenol
CID 10934350
2-(2-ethyl-6-methylhept-5-enyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 146916445
6-methylhept-5-en-2-yl 4-methylbenzenesulfonate
CID 13213644
1-methyl-3-(6-methylhept-5-en-2-yl)-2H-pyrrol-5-one
CID 10512531
methane;1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]benzene
CID 160825618
3,5-dimethyl-2-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
CID 138983622
methyl 2-amino-3-[1-[6-hydroxy-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]indol-3-yl]propanoate
CID 71473583
4-hydroxy-2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one
CID 153163930

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-methoxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione (CID 102204926) is 3-methoxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-methoxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-methoxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione is COC1=C([C@H](C)CCC=C(C)C)C(=O)C=C(C)C1=O.
What is the InChIKey of 3-methoxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is ZRYXYAKZPMCVPG-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22O3/c1-10(2)7-6-8-11(3)14-13(17)9-12(4)15(18)16(14)19-5/h7,9,11H,6,8H2,1-5H3/t11-/m1/s1.
What are the key properties of 3-methoxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione?
3-methoxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 262.35 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 102204926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).