2-(3-ethyl-6,9-dimethyldodec-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C25H40O4 — CID 123678931

IUPAC2-(3-ethyl-6,9-dimethyldodec-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCCC(C)CCC(C)=CCC(CC)(CC)C1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C25H40O4/c1-9-12-17(4)13-14-18(5)15-16-25(10-2,11-3)20-19(6)21(26)23(28-7)24(29-8)22(20)27/h15,17H,9-14,16H2,1-8H3
InChIKeyJGZAMYBYFKBHIX-UHFFFAOYSA-N
MW404.59 g/mol
LogP6.32
Rot. Bonds12

About 2-(3-ethyl-6,9-dimethyldodec-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-(3-ethyl-6,9-dimethyldodec-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 123678931) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 2-(3-ethyl-6,9-dimethyldodec-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(3-ethyl-6,9-dimethyldodec-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID123678931
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name2-(3-ethyl-6,9-dimethyldodec-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCCC(C)CCC(C)=CCC(CC)(CC)C1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C25H40O4/c1-9-12-17(4)13-14-18(5)15-16-25(10-2,11-3)20-19(6)21(26)23(28-7)24(29-8)22(20)27/h15,17H,9-14,16H2,1-8H3
InChIKeyJGZAMYBYFKBHIX-UHFFFAOYSA-N
XLogP6.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.32
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-(3-ethyl-6,9-dimethyldodec-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(3-ethyl-6,9-dimethyldodec-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 123678931) is 2-(3-ethyl-6,9-dimethyldodec-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(3-ethyl-6,9-dimethyldodec-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(3-ethyl-6,9-dimethyldodec-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is CCCC(C)CCC(C)=CCC(CC)(CC)C1=C(C)C(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of 2-(3-ethyl-6,9-dimethyldodec-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is JGZAMYBYFKBHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-9-12-17(4)13-14-18(5)15-16-25(10-2,11-3)20-19(6)21(26)23(28-7)24(29-8)22(20)27/h15,17H,9-14,16H2,1-8H3.
What are the key properties of 2-(3-ethyl-6,9-dimethyldodec-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-(3-ethyl-6,9-dimethyldodec-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 404.59 g/mol, XLogP of 6.32, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-6,9-dimethyldodec-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 123678931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).