(1E,4E)-7,7-diethyl-6-methylcycloocta-1,4-diene

C13H22 — CID 145019487

IUPAC(1E,4E)-7,7-diethyl-6-methylcycloocta-1,4-diene
SMILESCCC1(CC)C/C=C\C/C=C\C1C
InChIInChI=1S/C13H22/c1-4-13(5-2)11-9-7-6-8-10-12(13)3/h7-10,12H,4-6,11H2,1-3H3/b9-7-,10-8-
InChIKeyHZCQQGONSCFHQN-XOHWUJONSA-N
MW178.32 g/mol
LogP4.34
Rot. Bonds2

About (1E,4E)-7,7-diethyl-6-methylcycloocta-1,4-diene

(1E,4E)-7,7-diethyl-6-methylcycloocta-1,4-diene (PubChem CID 145019487) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is (1E,4E)-7,7-diethyl-6-methylcycloocta-1,4-diene.

Molecular Properties

Compound Name(1E,4E)-7,7-diethyl-6-methylcycloocta-1,4-diene
PubChem CID145019487
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name(1E,4E)-7,7-diethyl-6-methylcycloocta-1,4-diene
SMILESCCC1(CC)C/C=C\C/C=C\C1C
InChIInChI=1S/C13H22/c1-4-13(5-2)11-9-7-6-8-10-12(13)3/h7-10,12H,4-6,11H2,1-3H3/b9-7-,10-8-
InChIKeyHZCQQGONSCFHQN-XOHWUJONSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1E,4E)-7,7-diethyl-6-methylcycloocta-1,4-diene;ethane
CID 145019486
4a,8a-diethyl-1,4,5,8-tetrahydronaphthalene
CID 12536948
cyclohexa-1,4-diene;ethane;propane
CID 158923317
(1E,4E)-7-ethyl-7-methylcyclonona-1,4-diene
CID 143371902
(3S)-3,4,4-trimethylcyclopentene
CID 145186041
6-propylcyclohepta-1,4-diene
CID 142104440
cis-(2R,3S)-1,1,4,4-tetraethyl-2,3-dimethylcyclohexane
CID 170936839
3-pentan-3-ylcyclohexa-1,4-diene
CID 123958153
(1R,6S)-1-ethyl-7-oxabicyclo[4.1.0]hept-3-ene
CID 125480691
3-(1-bromobutyl)cyclohexa-1,4-diene
CID 69013117
(1Z,4Z,8Z)-6-methylcycloundeca-1,4,8-triene
CID 5352577
(4Z)-cyclonona-1,4,7-triene
CID 123743904

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-7,7-diethyl-6-methylcycloocta-1,4-diene?
The IUPAC name of (1E,4E)-7,7-diethyl-6-methylcycloocta-1,4-diene (CID 145019487) is (1E,4E)-7,7-diethyl-6-methylcycloocta-1,4-diene.
What is the SMILES notation for (1E,4E)-7,7-diethyl-6-methylcycloocta-1,4-diene?
The canonical SMILES for (1E,4E)-7,7-diethyl-6-methylcycloocta-1,4-diene is CCC1(CC)C/C=C\C/C=C\C1C.
What is the InChIKey of (1E,4E)-7,7-diethyl-6-methylcycloocta-1,4-diene?
The InChIKey is HZCQQGONSCFHQN-XOHWUJONSA-N. The full InChI is InChI=1S/C13H22/c1-4-13(5-2)11-9-7-6-8-10-12(13)3/h7-10,12H,4-6,11H2,1-3H3/b9-7-,10-8-.
What are the key properties of (1E,4E)-7,7-diethyl-6-methylcycloocta-1,4-diene?
(1E,4E)-7,7-diethyl-6-methylcycloocta-1,4-diene has a molecular weight of 178.32 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-7,7-diethyl-6-methylcycloocta-1,4-diene is sourced from PubChem (CID 145019487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).