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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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).