1-ethyl-2,4-dimethyl-5-(10-methyldodecyl)-3,6-dimethylidenecyclohexa-1,4-diene

C25H42 — CID 167515438

IUPAC1-ethyl-2,4-dimethyl-5-(10-methyldodecyl)-3,6-dimethylidenecyclohexa-1,4-diene
SMILESC=c1c(C)c(CC)c(=C)c(CCCCCCCCCC(C)CC)c1C
InChIInChI=1S/C25H42/c1-8-19(3)17-15-13-11-10-12-14-16-18-25-22(6)20(4)21(5)24(9-2)23(25)7/h19H,4,7-18H2,1-3,5-6H3
InChIKeyXYYFJZOTZCZWFC-UHFFFAOYSA-N
MW342.61 g/mol
LogP6.40
Rot. Bonds12

About 1-ethyl-2,4-dimethyl-5-(10-methyldodecyl)-3,6-dimethylidenecyclohexa-1,4-diene

1-ethyl-2,4-dimethyl-5-(10-methyldodecyl)-3,6-dimethylidenecyclohexa-1,4-diene (PubChem CID 167515438) has the molecular formula C25H42 and a molecular weight of 342.61 g/mol. Its IUPAC name is 1-ethyl-2,4-dimethyl-5-(10-methyldodecyl)-3,6-dimethylidenecyclohexa-1,4-diene.

Molecular Properties

Compound Name1-ethyl-2,4-dimethyl-5-(10-methyldodecyl)-3,6-dimethylidenecyclohexa-1,4-diene
PubChem CID167515438
Molecular FormulaC25H42
Molecular Weight342.61 g/mol
Exact Mass342.33
IUPAC Name1-ethyl-2,4-dimethyl-5-(10-methyldodecyl)-3,6-dimethylidenecyclohexa-1,4-diene
SMILESC=c1c(C)c(CC)c(=C)c(CCCCCCCCCC(C)CC)c1C
InChIInChI=1S/C25H42/c1-8-19(3)17-15-13-11-10-12-14-16-18-25-22(6)20(4)21(5)24(9-2)23(25)7/h19H,4,7-18H2,1-3,5-6H3
InChIKeyXYYFJZOTZCZWFC-UHFFFAOYSA-N
XLogP6.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.61
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,4-dimethyl-5-(10-methyldodecyl)-3,6-dimethylidenecyclohexa-1,4-diene?
The IUPAC name of 1-ethyl-2,4-dimethyl-5-(10-methyldodecyl)-3,6-dimethylidenecyclohexa-1,4-diene (CID 167515438) is 1-ethyl-2,4-dimethyl-5-(10-methyldodecyl)-3,6-dimethylidenecyclohexa-1,4-diene.
What is the SMILES notation for 1-ethyl-2,4-dimethyl-5-(10-methyldodecyl)-3,6-dimethylidenecyclohexa-1,4-diene?
The canonical SMILES for 1-ethyl-2,4-dimethyl-5-(10-methyldodecyl)-3,6-dimethylidenecyclohexa-1,4-diene is C=c1c(C)c(CC)c(=C)c(CCCCCCCCCC(C)CC)c1C.
What is the InChIKey of 1-ethyl-2,4-dimethyl-5-(10-methyldodecyl)-3,6-dimethylidenecyclohexa-1,4-diene?
The InChIKey is XYYFJZOTZCZWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42/c1-8-19(3)17-15-13-11-10-12-14-16-18-25-22(6)20(4)21(5)24(9-2)23(25)7/h19H,4,7-18H2,1-3,5-6H3.
What are the key properties of 1-ethyl-2,4-dimethyl-5-(10-methyldodecyl)-3,6-dimethylidenecyclohexa-1,4-diene?
1-ethyl-2,4-dimethyl-5-(10-methyldodecyl)-3,6-dimethylidenecyclohexa-1,4-diene has a molecular weight of 342.61 g/mol, XLogP of 6.40, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,4-dimethyl-5-(10-methyldodecyl)-3,6-dimethylidenecyclohexa-1,4-diene is sourced from PubChem (CID 167515438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).