2-(2-ethyl-6-methylhept-5-enyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C19H28O4 — CID 146916445

IUPAC2-(2-ethyl-6-methylhept-5-enyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCC(CCC=C(C)C)CC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C19H28O4/c1-7-14(10-8-9-12(2)3)11-15-13(4)16(20)18(22-5)19(23-6)17(15)21/h9,14H,7-8,10-11H2,1-6H3
InChIKeyACHZBJHDLVXKEI-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.12
Rot. Bonds8

About 2-(2-ethyl-6-methylhept-5-enyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-(2-ethyl-6-methylhept-5-enyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 146916445) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-(2-ethyl-6-methylhept-5-enyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(2-ethyl-6-methylhept-5-enyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID146916445
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name2-(2-ethyl-6-methylhept-5-enyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCC(CCC=C(C)C)CC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C19H28O4/c1-7-14(10-8-9-12(2)3)11-15-13(4)16(20)18(22-5)19(23-6)17(15)21/h9,14H,7-8,10-11H2,1-6H3
InChIKeyACHZBJHDLVXKEI-UHFFFAOYSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-ethyl-6-methylhept-5-enyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(2-ethyl-6-methylhept-5-enyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 146916445) is 2-(2-ethyl-6-methylhept-5-enyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(2-ethyl-6-methylhept-5-enyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(2-ethyl-6-methylhept-5-enyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is CCC(CCC=C(C)C)CC1=C(C)C(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of 2-(2-ethyl-6-methylhept-5-enyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is ACHZBJHDLVXKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-7-14(10-8-9-12(2)3)11-15-13(4)16(20)18(22-5)19(23-6)17(15)21/h9,14H,7-8,10-11H2,1-6H3.
What are the key properties of 2-(2-ethyl-6-methylhept-5-enyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-(2-ethyl-6-methylhept-5-enyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 320.43 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-6-methylhept-5-enyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 146916445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).