2-(3-ethylhex-5-en-3-yl)cyclopenta-1,3-diene

C13H20 — CID 137052048

IUPAC2-(3-ethylhex-5-en-3-yl)cyclopenta-1,3-diene
SMILESC=CCC(CC)(CC)C1=CCC=C1
InChIInChI=1S/C13H20/c1-4-11-13(5-2,6-3)12-9-7-8-10-12/h4,7,9-10H,1,5-6,8,11H2,2-3H3
InChIKeyDJBSXTUMVXQDMJ-UHFFFAOYSA-N
MW176.30 g/mol
LogP4.26
Rot. Bonds5

About 2-(3-ethylhex-5-en-3-yl)cyclopenta-1,3-diene

2-(3-ethylhex-5-en-3-yl)cyclopenta-1,3-diene (PubChem CID 137052048) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 2-(3-ethylhex-5-en-3-yl)cyclopenta-1,3-diene.

Molecular Properties

Compound Name2-(3-ethylhex-5-en-3-yl)cyclopenta-1,3-diene
PubChem CID137052048
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name2-(3-ethylhex-5-en-3-yl)cyclopenta-1,3-diene
SMILESC=CCC(CC)(CC)C1=CCC=C1
InChIInChI=1S/C13H20/c1-4-11-13(5-2,6-3)12-9-7-8-10-12/h4,7,9-10H,1,5-6,8,11H2,2-3H3
InChIKeyDJBSXTUMVXQDMJ-UHFFFAOYSA-N
XLogP4.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 54.26
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-en-3-yl)cyclopenta-1,3-diene?
The IUPAC name of 2-(3-ethylhex-5-en-3-yl)cyclopenta-1,3-diene (CID 137052048) is 2-(3-ethylhex-5-en-3-yl)cyclopenta-1,3-diene.
What is the SMILES notation for 2-(3-ethylhex-5-en-3-yl)cyclopenta-1,3-diene?
The canonical SMILES for 2-(3-ethylhex-5-en-3-yl)cyclopenta-1,3-diene is C=CCC(CC)(CC)C1=CCC=C1.
What is the InChIKey of 2-(3-ethylhex-5-en-3-yl)cyclopenta-1,3-diene?
The InChIKey is DJBSXTUMVXQDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-4-11-13(5-2,6-3)12-9-7-8-10-12/h4,7,9-10H,1,5-6,8,11H2,2-3H3.
What are the key properties of 2-(3-ethylhex-5-en-3-yl)cyclopenta-1,3-diene?
2-(3-ethylhex-5-en-3-yl)cyclopenta-1,3-diene has a molecular weight of 176.30 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylhex-5-en-3-yl)cyclopenta-1,3-diene is sourced from PubChem (CID 137052048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).