2-but-1-enyl-3-ethylcyclohexa-1,3-diene

C12H18 — CID 91151881

IUPAC2-but-1-enyl-3-ethylcyclohexa-1,3-diene
SMILESCCC=CC1=CCCC=C1CC
InChIInChI=1S/C12H18/c1-3-5-8-12-10-7-6-9-11(12)4-2/h5,8-10H,3-4,6-7H2,1-2H3
InChIKeyVGBKSEXTAAHOLJ-UHFFFAOYSA-N
MW162.28 g/mol
LogP4.01
Rot. Bonds3

About 2-but-1-enyl-3-ethylcyclohexa-1,3-diene

2-but-1-enyl-3-ethylcyclohexa-1,3-diene (PubChem CID 91151881) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is 2-but-1-enyl-3-ethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-but-1-enyl-3-ethylcyclohexa-1,3-diene
PubChem CID91151881
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name2-but-1-enyl-3-ethylcyclohexa-1,3-diene
SMILESCCC=CC1=CCCC=C1CC
InChIInChI=1S/C12H18/c1-3-5-8-12-10-7-6-9-11(12)4-2/h5,8-10H,3-4,6-7H2,1-2H3
InChIKeyVGBKSEXTAAHOLJ-UHFFFAOYSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-but-1-enyl-3-ethylcyclohexa-1,3-diene?
The IUPAC name of 2-but-1-enyl-3-ethylcyclohexa-1,3-diene (CID 91151881) is 2-but-1-enyl-3-ethylcyclohexa-1,3-diene.
What is the SMILES notation for 2-but-1-enyl-3-ethylcyclohexa-1,3-diene?
The canonical SMILES for 2-but-1-enyl-3-ethylcyclohexa-1,3-diene is CCC=CC1=CCCC=C1CC.
What is the InChIKey of 2-but-1-enyl-3-ethylcyclohexa-1,3-diene?
The InChIKey is VGBKSEXTAAHOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-3-5-8-12-10-7-6-9-11(12)4-2/h5,8-10H,3-4,6-7H2,1-2H3.
What are the key properties of 2-but-1-enyl-3-ethylcyclohexa-1,3-diene?
2-but-1-enyl-3-ethylcyclohexa-1,3-diene has a molecular weight of 162.28 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-enyl-3-ethylcyclohexa-1,3-diene is sourced from PubChem (CID 91151881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).