3-prop-2-enylcyclohept-1-en-4-yne

C10H12 — CID 101391413

IUPAC3-prop-2-enylcyclohept-1-en-4-yne
SMILESC=CCC1C#CCCC=C1
InChIInChI=1S/C10H12/c1-2-7-10-8-5-3-4-6-9-10/h2,5,8,10H,1,3-4,7H2
InChIKeyADAUZNXCKKGTRO-UHFFFAOYSA-N
MW132.21 g/mol
LogP2.53
Rot. Bonds2

About 3-prop-2-enylcyclohept-1-en-4-yne

3-prop-2-enylcyclohept-1-en-4-yne (PubChem CID 101391413) has the molecular formula C10H12 and a molecular weight of 132.21 g/mol. Its IUPAC name is 3-prop-2-enylcyclohept-1-en-4-yne.

Molecular Properties

Compound Name3-prop-2-enylcyclohept-1-en-4-yne
PubChem CID101391413
Molecular FormulaC10H12
Molecular Weight132.21 g/mol
Exact Mass132.09
IUPAC Name3-prop-2-enylcyclohept-1-en-4-yne
SMILESC=CCC1C#CCCC=C1
InChIInChI=1S/C10H12/c1-2-7-10-8-5-3-4-6-9-10/h2,5,8,10H,1,3-4,7H2
InChIKeyADAUZNXCKKGTRO-UHFFFAOYSA-N
XLogP2.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.21
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enylcyclohept-1-en-4-yne?
The IUPAC name of 3-prop-2-enylcyclohept-1-en-4-yne (CID 101391413) is 3-prop-2-enylcyclohept-1-en-4-yne.
What is the SMILES notation for 3-prop-2-enylcyclohept-1-en-4-yne?
The canonical SMILES for 3-prop-2-enylcyclohept-1-en-4-yne is C=CCC1C#CCCC=C1.
What is the InChIKey of 3-prop-2-enylcyclohept-1-en-4-yne?
The InChIKey is ADAUZNXCKKGTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12/c1-2-7-10-8-5-3-4-6-9-10/h2,5,8,10H,1,3-4,7H2.
What are the key properties of 3-prop-2-enylcyclohept-1-en-4-yne?
3-prop-2-enylcyclohept-1-en-4-yne has a molecular weight of 132.21 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylcyclohept-1-en-4-yne is sourced from PubChem (CID 101391413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).