2-butyl-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione

C18H26O3 — CID 58954633

IUPAC2-butyl-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESCCCCC1=C(OC)C(=O)C(C)=C(C/C=C(\C)CC)C1=O
InChIInChI=1S/C18H26O3/c1-6-8-9-15-17(20)14(11-10-12(3)7-2)13(4)16(19)18(15)21-5/h10H,6-9,11H2,1-5H3/b12-10+
InChIKeyJHSJFQABGTXRDR-ZRDIBKRKSA-N
MW290.40 g/mol
LogP4.29
Rot. Bonds7

About 2-butyl-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione

2-butyl-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 58954633) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 2-butyl-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-butyl-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID58954633
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name2-butyl-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESCCCCC1=C(OC)C(=O)C(C)=C(C/C=C(\C)CC)C1=O
InChIInChI=1S/C18H26O3/c1-6-8-9-15-17(20)14(11-10-12(3)7-2)13(4)16(19)18(15)21-5/h10H,6-9,11H2,1-5H3/b12-10+
InChIKeyJHSJFQABGTXRDR-ZRDIBKRKSA-N
XLogP4.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.29
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 2-butyl-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-butyl-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione (CID 58954633) is 2-butyl-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-butyl-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-butyl-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione is CCCCC1=C(OC)C(=O)C(C)=C(C/C=C(\C)CC)C1=O.
What is the InChIKey of 2-butyl-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is JHSJFQABGTXRDR-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H26O3/c1-6-8-9-15-17(20)14(11-10-12(3)7-2)13(4)16(19)18(15)21-5/h10H,6-9,11H2,1-5H3/b12-10+.
What are the key properties of 2-butyl-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione?
2-butyl-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 290.40 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 58954633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).