2-(5-ethyl-4,5-dimethyldecan-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C23H38O4 — CID 167004857

IUPAC2-(5-ethyl-4,5-dimethyldecan-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC(C)(CC)C(C)CC(C)C1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C23H38O4/c1-9-11-12-13-23(6,10-2)16(4)14-15(3)18-17(5)19(24)21(26-7)22(27-8)20(18)25/h15-16H,9-14H2,1-8H3
InChIKeyVTPNXCQKYVTFHT-UHFFFAOYSA-N
MW378.55 g/mol
LogP5.62
Rot. Bonds11

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

2-(5-ethyl-4,5-dimethyldecan-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 167004857) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is 2-(5-ethyl-4,5-dimethyldecan-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(5-ethyl-4,5-dimethyldecan-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID167004857
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name2-(5-ethyl-4,5-dimethyldecan-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC(C)(CC)C(C)CC(C)C1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C23H38O4/c1-9-11-12-13-23(6,10-2)16(4)14-15(3)18-17(5)19(24)21(26-7)22(27-8)20(18)25/h15-16H,9-14H2,1-8H3
InChIKeyVTPNXCQKYVTFHT-UHFFFAOYSA-N
XLogP5.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-4,5-dimethyldecan-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(5-ethyl-4,5-dimethyldecan-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 167004857) is 2-(5-ethyl-4,5-dimethyldecan-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(5-ethyl-4,5-dimethyldecan-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(5-ethyl-4,5-dimethyldecan-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is CCCCCC(C)(CC)C(C)CC(C)C1=C(C)C(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of 2-(5-ethyl-4,5-dimethyldecan-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is VTPNXCQKYVTFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4/c1-9-11-12-13-23(6,10-2)16(4)14-15(3)18-17(5)19(24)21(26-7)22(27-8)20(18)25/h15-16H,9-14H2,1-8H3.
What are the key properties of 2-(5-ethyl-4,5-dimethyldecan-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-(5-ethyl-4,5-dimethyldecan-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 378.55 g/mol, XLogP of 5.62, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-4,5-dimethyldecan-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 167004857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).