1-buta-1,3-dien-2-yl-4-tert-butylcyclopentene

C13H20 — CID 140669759

IUPAC1-buta-1,3-dien-2-yl-4-tert-butylcyclopentene
SMILESC=CC(=C)C1=CCC(C(C)(C)C)C1
InChIInChI=1S/C13H20/c1-6-10(2)11-7-8-12(9-11)13(3,4)5/h6-7,12H,1-2,8-9H2,3-5H3
InChIKeyAGIVKYCXDAUQIP-UHFFFAOYSA-N
MW176.30 g/mol
LogP4.11
Rot. Bonds2

About 1-buta-1,3-dien-2-yl-4-tert-butylcyclopentene

1-buta-1,3-dien-2-yl-4-tert-butylcyclopentene (PubChem CID 140669759) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 1-buta-1,3-dien-2-yl-4-tert-butylcyclopentene.

Molecular Properties

Compound Name1-buta-1,3-dien-2-yl-4-tert-butylcyclopentene
PubChem CID140669759
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name1-buta-1,3-dien-2-yl-4-tert-butylcyclopentene
SMILESC=CC(=C)C1=CCC(C(C)(C)C)C1
InChIInChI=1S/C13H20/c1-6-10(2)11-7-8-12(9-11)13(3,4)5/h6-7,12H,1-2,8-9H2,3-5H3
InChIKeyAGIVKYCXDAUQIP-UHFFFAOYSA-N
XLogP4.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dien-2-yl-4-tert-butylcyclopentene?
The IUPAC name of 1-buta-1,3-dien-2-yl-4-tert-butylcyclopentene (CID 140669759) is 1-buta-1,3-dien-2-yl-4-tert-butylcyclopentene.
What is the SMILES notation for 1-buta-1,3-dien-2-yl-4-tert-butylcyclopentene?
The canonical SMILES for 1-buta-1,3-dien-2-yl-4-tert-butylcyclopentene is C=CC(=C)C1=CCC(C(C)(C)C)C1.
What is the InChIKey of 1-buta-1,3-dien-2-yl-4-tert-butylcyclopentene?
The InChIKey is AGIVKYCXDAUQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-6-10(2)11-7-8-12(9-11)13(3,4)5/h6-7,12H,1-2,8-9H2,3-5H3.
What are the key properties of 1-buta-1,3-dien-2-yl-4-tert-butylcyclopentene?
1-buta-1,3-dien-2-yl-4-tert-butylcyclopentene has a molecular weight of 176.30 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dien-2-yl-4-tert-butylcyclopentene is sourced from PubChem (CID 140669759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).