2-(5-but-2-enyl-4-ethylidenedeca-2,5,9-trienyl)-5-methylcyclohexa-1,3-diene

C23H32 — CID 123329034

IUPAC2-(5-but-2-enyl-4-ethylidenedeca-2,5,9-trienyl)-5-methylcyclohexa-1,3-diene
SMILESC=CCCC=C(CC=CC)C(C=CCC1=CCC(C)C=C1)=CC
InChIInChI=1S/C23H32/c1-5-8-10-14-23(13-9-6-2)22(7-3)15-11-12-21-18-16-20(4)17-19-21/h5-7,9,11,14-16,18-20H,1,8,10,12-13,17H2,2-4H3
InChIKeyCPDOFQWVNYJCAG-UHFFFAOYSA-N
MW308.51 g/mol
LogP7.26
Rot. Bonds9

About 2-(5-but-2-enyl-4-ethylidenedeca-2,5,9-trienyl)-5-methylcyclohexa-1,3-diene

2-(5-but-2-enyl-4-ethylidenedeca-2,5,9-trienyl)-5-methylcyclohexa-1,3-diene (PubChem CID 123329034) has the molecular formula C23H32 and a molecular weight of 308.51 g/mol. Its IUPAC name is 2-(5-but-2-enyl-4-ethylidenedeca-2,5,9-trienyl)-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(5-but-2-enyl-4-ethylidenedeca-2,5,9-trienyl)-5-methylcyclohexa-1,3-diene
PubChem CID123329034
Molecular FormulaC23H32
Molecular Weight308.51 g/mol
Exact Mass308.25
IUPAC Name2-(5-but-2-enyl-4-ethylidenedeca-2,5,9-trienyl)-5-methylcyclohexa-1,3-diene
SMILESC=CCCC=C(CC=CC)C(C=CCC1=CCC(C)C=C1)=CC
InChIInChI=1S/C23H32/c1-5-8-10-14-23(13-9-6-2)22(7-3)15-11-12-21-18-16-20(4)17-19-21/h5-7,9,11,14-16,18-20H,1,8,10,12-13,17H2,2-4H3
InChIKeyCPDOFQWVNYJCAG-UHFFFAOYSA-N
XLogP7.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-but-2-enyl-4-ethylidenedeca-2,5,9-trienyl)-5-methylcyclohexa-1,3-diene?
The IUPAC name of 2-(5-but-2-enyl-4-ethylidenedeca-2,5,9-trienyl)-5-methylcyclohexa-1,3-diene (CID 123329034) is 2-(5-but-2-enyl-4-ethylidenedeca-2,5,9-trienyl)-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 2-(5-but-2-enyl-4-ethylidenedeca-2,5,9-trienyl)-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 2-(5-but-2-enyl-4-ethylidenedeca-2,5,9-trienyl)-5-methylcyclohexa-1,3-diene is C=CCCC=C(CC=CC)C(C=CCC1=CCC(C)C=C1)=CC.
What is the InChIKey of 2-(5-but-2-enyl-4-ethylidenedeca-2,5,9-trienyl)-5-methylcyclohexa-1,3-diene?
The InChIKey is CPDOFQWVNYJCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32/c1-5-8-10-14-23(13-9-6-2)22(7-3)15-11-12-21-18-16-20(4)17-19-21/h5-7,9,11,14-16,18-20H,1,8,10,12-13,17H2,2-4H3.
What are the key properties of 2-(5-but-2-enyl-4-ethylidenedeca-2,5,9-trienyl)-5-methylcyclohexa-1,3-diene?
2-(5-but-2-enyl-4-ethylidenedeca-2,5,9-trienyl)-5-methylcyclohexa-1,3-diene has a molecular weight of 308.51 g/mol, XLogP of 7.26, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-but-2-enyl-4-ethylidenedeca-2,5,9-trienyl)-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 123329034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).