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

C16H22O3 — CID 164682608

IUPAC5-methoxy-3-methyl-2-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(C(C)CCC=C(C)C)=C(C)C1=O
InChIInChI=1S/C16H22O3/c1-10(2)7-6-8-11(3)15-12(4)16(18)14(19-5)9-13(15)17/h7,9,11H,6,8H2,1-5H3
InChIKeyRRFRVTFGFMKIOW-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.37
Rot. Bonds5

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

5-methoxy-3-methyl-2-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 164682608) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 5-methoxy-3-methyl-2-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-methoxy-3-methyl-2-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID164682608
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name5-methoxy-3-methyl-2-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(C(C)CCC=C(C)C)=C(C)C1=O
InChIInChI=1S/C16H22O3/c1-10(2)7-6-8-11(3)15-12(4)16(18)14(19-5)9-13(15)17/h7,9,11H,6,8H2,1-5H3
InChIKeyRRFRVTFGFMKIOW-UHFFFAOYSA-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

2-(1,5-Dimethyl-4-hexenyl)-3-hydroxy-5-methylbenzo-1,4-quinone
CID 339385
2-Methoxy-6-undecyl-1,4-benzoquinone
CID 44559530
Perezone
CID 92964
Rigidone
CID 642462
2,5-Cyclohexadiene-1,4-dione, 2-butyl-6-methoxy-
CID 3017085
(8aS)-7-methoxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione
CID 10706468
6-Dodecyl-2-methoxy-1,4-benzoquinone
CID 193384
2-Decyl-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 10084963
5-Heptyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
CID 122183878
5-(Cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
CID 122183879
CID 9991775
CID 9991775
2-Methoxy-6-nonyl-1,4-benzoquinone
CID 131309

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-methyl-2-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-methoxy-3-methyl-2-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione (CID 164682608) is 5-methoxy-3-methyl-2-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-methoxy-3-methyl-2-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-methoxy-3-methyl-2-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(C(C)CCC=C(C)C)=C(C)C1=O.
What is the InChIKey of 5-methoxy-3-methyl-2-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is RRFRVTFGFMKIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-10(2)7-6-8-11(3)15-12(4)16(18)14(19-5)9-13(15)17/h7,9,11H,6,8H2,1-5H3.
What are the key properties of 5-methoxy-3-methyl-2-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione?
5-methoxy-3-methyl-2-(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 5-methoxy-3-methyl-2-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 164682608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).