1-ethyl-3-methylcyclohexa-1,3-diene

C9H14 — CID 18512584

IUPAC1-ethyl-3-methylcyclohexa-1,3-diene
SMILESCCC1=CC(C)=CCC1
InChIInChI=1S/C9H14/c1-3-9-6-4-5-8(2)7-9/h5,7H,3-4,6H2,1-2H3
InChIKeyYLYNXDMACXHUSF-UHFFFAOYSA-N
MW122.21 g/mol
LogP3.06
Rot. Bonds1

About 1-ethyl-3-methylcyclohexa-1,3-diene

1-ethyl-3-methylcyclohexa-1,3-diene (PubChem CID 18512584) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is 1-ethyl-3-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-ethyl-3-methylcyclohexa-1,3-diene
PubChem CID18512584
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name1-ethyl-3-methylcyclohexa-1,3-diene
SMILESCCC1=CC(C)=CCC1
InChIInChI=1S/C9H14/c1-3-9-6-4-5-8(2)7-9/h5,7H,3-4,6H2,1-2H3
InChIKeyYLYNXDMACXHUSF-UHFFFAOYSA-N
XLogP3.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylcyclohexa-1,3-diene?
The IUPAC name of 1-ethyl-3-methylcyclohexa-1,3-diene (CID 18512584) is 1-ethyl-3-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1-ethyl-3-methylcyclohexa-1,3-diene?
The canonical SMILES for 1-ethyl-3-methylcyclohexa-1,3-diene is CCC1=CC(C)=CCC1.
What is the InChIKey of 1-ethyl-3-methylcyclohexa-1,3-diene?
The InChIKey is YLYNXDMACXHUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14/c1-3-9-6-4-5-8(2)7-9/h5,7H,3-4,6H2,1-2H3.
What are the key properties of 1-ethyl-3-methylcyclohexa-1,3-diene?
1-ethyl-3-methylcyclohexa-1,3-diene has a molecular weight of 122.21 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylcyclohexa-1,3-diene is sourced from PubChem (CID 18512584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).