3-tert-butylhepta-1,2-dien-4,6-diyne

C11H12 — CID 140659757

IUPAC3-tert-butylhepta-1,2-dien-4,6-diyne
SMILESC#CC#CC(=C=C)C(C)(C)C
InChIInChI=1S/C11H12/c1-6-8-9-10(7-2)11(3,4)5/h1H,2H2,3-5H3
InChIKeyUGQCTICVALMONN-UHFFFAOYSA-N
MW144.22 g/mol
LogP2.38
Rot. Bonds

About 3-tert-butylhepta-1,2-dien-4,6-diyne

3-tert-butylhepta-1,2-dien-4,6-diyne (PubChem CID 140659757) has the molecular formula C11H12 and a molecular weight of 144.22 g/mol. Its IUPAC name is 3-tert-butylhepta-1,2-dien-4,6-diyne.

Molecular Properties

Compound Name3-tert-butylhepta-1,2-dien-4,6-diyne
PubChem CID140659757
Molecular FormulaC11H12
Molecular Weight144.22 g/mol
Exact Mass144.09
IUPAC Name3-tert-butylhepta-1,2-dien-4,6-diyne
SMILESC#CC#CC(=C=C)C(C)(C)C
InChIInChI=1S/C11H12/c1-6-8-9-10(7-2)11(3,4)5/h1H,2H2,3-5H3
InChIKeyUGQCTICVALMONN-UHFFFAOYSA-N
XLogP2.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.22
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylhepta-1,2-dien-4,6-diyne?
The IUPAC name of 3-tert-butylhepta-1,2-dien-4,6-diyne (CID 140659757) is 3-tert-butylhepta-1,2-dien-4,6-diyne.
What is the SMILES notation for 3-tert-butylhepta-1,2-dien-4,6-diyne?
The canonical SMILES for 3-tert-butylhepta-1,2-dien-4,6-diyne is C#CC#CC(=C=C)C(C)(C)C.
What is the InChIKey of 3-tert-butylhepta-1,2-dien-4,6-diyne?
The InChIKey is UGQCTICVALMONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12/c1-6-8-9-10(7-2)11(3,4)5/h1H,2H2,3-5H3.
What are the key properties of 3-tert-butylhepta-1,2-dien-4,6-diyne?
3-tert-butylhepta-1,2-dien-4,6-diyne has a molecular weight of 144.22 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylhepta-1,2-dien-4,6-diyne is sourced from PubChem (CID 140659757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).