1,6-bis(ethenyl)-2-ethyl-5-methylcyclohexa-1,3-diene

C13H18 — CID 142874815

IUPAC1,6-bis(ethenyl)-2-ethyl-5-methylcyclohexa-1,3-diene
SMILESC=CC1=C(CC)C=CC(C)C1C=C
InChIInChI=1S/C13H18/c1-5-11-9-8-10(4)12(6-2)13(11)7-3/h6-10,12H,2-3,5H2,1,4H3
InChIKeyCTSCNUVZHHMRHZ-UHFFFAOYSA-N
MW174.29 g/mol
LogP3.89
Rot. Bonds3

About 1,6-bis(ethenyl)-2-ethyl-5-methylcyclohexa-1,3-diene

1,6-bis(ethenyl)-2-ethyl-5-methylcyclohexa-1,3-diene (PubChem CID 142874815) has the molecular formula C13H18 and a molecular weight of 174.29 g/mol. Its IUPAC name is 1,6-bis(ethenyl)-2-ethyl-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,6-bis(ethenyl)-2-ethyl-5-methylcyclohexa-1,3-diene
PubChem CID142874815
Molecular FormulaC13H18
Molecular Weight174.29 g/mol
Exact Mass174.14
IUPAC Name1,6-bis(ethenyl)-2-ethyl-5-methylcyclohexa-1,3-diene
SMILESC=CC1=C(CC)C=CC(C)C1C=C
InChIInChI=1S/C13H18/c1-5-11-9-8-10(4)12(6-2)13(11)7-3/h6-10,12H,2-3,5H2,1,4H3
InChIKeyCTSCNUVZHHMRHZ-UHFFFAOYSA-N
XLogP3.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 53.89
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 1,6-bis(ethenyl)-2-ethyl-5-methylcyclohexa-1,3-diene?
The IUPAC name of 1,6-bis(ethenyl)-2-ethyl-5-methylcyclohexa-1,3-diene (CID 142874815) is 1,6-bis(ethenyl)-2-ethyl-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1,6-bis(ethenyl)-2-ethyl-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 1,6-bis(ethenyl)-2-ethyl-5-methylcyclohexa-1,3-diene is C=CC1=C(CC)C=CC(C)C1C=C.
What is the InChIKey of 1,6-bis(ethenyl)-2-ethyl-5-methylcyclohexa-1,3-diene?
The InChIKey is CTSCNUVZHHMRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18/c1-5-11-9-8-10(4)12(6-2)13(11)7-3/h6-10,12H,2-3,5H2,1,4H3.
What are the key properties of 1,6-bis(ethenyl)-2-ethyl-5-methylcyclohexa-1,3-diene?
1,6-bis(ethenyl)-2-ethyl-5-methylcyclohexa-1,3-diene has a molecular weight of 174.29 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(ethenyl)-2-ethyl-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 142874815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).