1-buta-1,3-diynylcyclohexene

C10H10 — CID 45079141

IUPAC1-buta-1,3-diynylcyclohexene
SMILESC#CC#CC1=CCCCC1
InChIInChI=1S/C10H10/c1-2-3-7-10-8-5-4-6-9-10/h1,8H,4-6,9H2
InChIKeyOUTWKMMHZBMTES-UHFFFAOYSA-N
MW130.19 g/mol
LogP2.12
Rot. Bonds

About 1-buta-1,3-diynylcyclohexene

1-buta-1,3-diynylcyclohexene (PubChem CID 45079141) has the molecular formula C10H10 and a molecular weight of 130.19 g/mol. Its IUPAC name is 1-buta-1,3-diynylcyclohexene.

Molecular Properties

Compound Name1-buta-1,3-diynylcyclohexene
PubChem CID45079141
Molecular FormulaC10H10
Molecular Weight130.19 g/mol
Exact Mass130.08
IUPAC Name1-buta-1,3-diynylcyclohexene
SMILESC#CC#CC1=CCCCC1
InChIInChI=1S/C10H10/c1-2-3-7-10-8-5-4-6-9-10/h1,8H,4-6,9H2
InChIKeyOUTWKMMHZBMTES-UHFFFAOYSA-N
XLogP2.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 52.12
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 1-buta-1,3-diynylcyclohexene?
The IUPAC name of 1-buta-1,3-diynylcyclohexene (CID 45079141) is 1-buta-1,3-diynylcyclohexene.
What is the SMILES notation for 1-buta-1,3-diynylcyclohexene?
The canonical SMILES for 1-buta-1,3-diynylcyclohexene is C#CC#CC1=CCCCC1.
What is the InChIKey of 1-buta-1,3-diynylcyclohexene?
The InChIKey is OUTWKMMHZBMTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10/c1-2-3-7-10-8-5-4-6-9-10/h1,8H,4-6,9H2.
What are the key properties of 1-buta-1,3-diynylcyclohexene?
1-buta-1,3-diynylcyclohexene has a molecular weight of 130.19 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-diynylcyclohexene is sourced from PubChem (CID 45079141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).