2-(3-ethylhex-5-enyl)-3,5-dimethylcyclohexa-1,3-diene

C16H26 — CID 146761415

IUPAC2-(3-ethylhex-5-enyl)-3,5-dimethylcyclohexa-1,3-diene
SMILESC=CCC(CC)CCC1=CCC(C)C=C1C
InChIInChI=1S/C16H26/c1-5-7-15(6-2)9-11-16-10-8-13(3)12-14(16)4/h5,10,12-13,15H,1,6-9,11H2,2-4H3
InChIKeyRPMTWKXDPBUHGL-UHFFFAOYSA-N
MW218.38 g/mol
LogP5.28
Rot. Bonds6

About 2-(3-ethylhex-5-enyl)-3,5-dimethylcyclohexa-1,3-diene

2-(3-ethylhex-5-enyl)-3,5-dimethylcyclohexa-1,3-diene (PubChem CID 146761415) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is 2-(3-ethylhex-5-enyl)-3,5-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(3-ethylhex-5-enyl)-3,5-dimethylcyclohexa-1,3-diene
PubChem CID146761415
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name2-(3-ethylhex-5-enyl)-3,5-dimethylcyclohexa-1,3-diene
SMILESC=CCC(CC)CCC1=CCC(C)C=C1C
InChIInChI=1S/C16H26/c1-5-7-15(6-2)9-11-16-10-8-13(3)12-14(16)4/h5,10,12-13,15H,1,6-9,11H2,2-4H3
InChIKeyRPMTWKXDPBUHGL-UHFFFAOYSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500218.38
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylhex-5-enyl)-3,5-dimethylcyclohexa-1,3-diene?
The IUPAC name of 2-(3-ethylhex-5-enyl)-3,5-dimethylcyclohexa-1,3-diene (CID 146761415) is 2-(3-ethylhex-5-enyl)-3,5-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 2-(3-ethylhex-5-enyl)-3,5-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 2-(3-ethylhex-5-enyl)-3,5-dimethylcyclohexa-1,3-diene is C=CCC(CC)CCC1=CCC(C)C=C1C.
What is the InChIKey of 2-(3-ethylhex-5-enyl)-3,5-dimethylcyclohexa-1,3-diene?
The InChIKey is RPMTWKXDPBUHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26/c1-5-7-15(6-2)9-11-16-10-8-13(3)12-14(16)4/h5,10,12-13,15H,1,6-9,11H2,2-4H3.
What are the key properties of 2-(3-ethylhex-5-enyl)-3,5-dimethylcyclohexa-1,3-diene?
2-(3-ethylhex-5-enyl)-3,5-dimethylcyclohexa-1,3-diene has a molecular weight of 218.38 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylhex-5-enyl)-3,5-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 146761415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).