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

C19H28O3 — CID 14563005

IUPAC5-methyl-2-(6-methylhept-5-en-2-yl)-3-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCCC(C)C1=C(OC(C)(C)C)C(=O)C(C)=CC1=O
InChIInChI=1S/C19H28O3/c1-12(2)9-8-10-13(3)16-15(20)11-14(4)17(21)18(16)22-19(5,6)7/h9,11,13H,8,10H2,1-7H3
InChIKeyAYSQENJJTZSVJM-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.54
Rot. Bonds5

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

5-methyl-2-(6-methylhept-5-en-2-yl)-3-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione (PubChem CID 14563005) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 5-methyl-2-(6-methylhept-5-en-2-yl)-3-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-methyl-2-(6-methylhept-5-en-2-yl)-3-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione
PubChem CID14563005
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name5-methyl-2-(6-methylhept-5-en-2-yl)-3-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCCC(C)C1=C(OC(C)(C)C)C(=O)C(C)=CC1=O
InChIInChI=1S/C19H28O3/c1-12(2)9-8-10-13(3)16-15(20)11-14(4)17(21)18(16)22-19(5,6)7/h9,11,13H,8,10H2,1-7H3
InChIKeyAYSQENJJTZSVJM-UHFFFAOYSA-N
XLogP4.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.54
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 5-methyl-2-(6-methylhept-5-en-2-yl)-3-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-methyl-2-(6-methylhept-5-en-2-yl)-3-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione (CID 14563005) is 5-methyl-2-(6-methylhept-5-en-2-yl)-3-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-methyl-2-(6-methylhept-5-en-2-yl)-3-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-methyl-2-(6-methylhept-5-en-2-yl)-3-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione is CC(C)=CCCC(C)C1=C(OC(C)(C)C)C(=O)C(C)=CC1=O.
What is the InChIKey of 5-methyl-2-(6-methylhept-5-en-2-yl)-3-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is AYSQENJJTZSVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-12(2)9-8-10-13(3)16-15(20)11-14(4)17(21)18(16)22-19(5,6)7/h9,11,13H,8,10H2,1-7H3.
What are the key properties of 5-methyl-2-(6-methylhept-5-en-2-yl)-3-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione?
5-methyl-2-(6-methylhept-5-en-2-yl)-3-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 304.43 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(6-methylhept-5-en-2-yl)-3-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 14563005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).