1-but-2-ynyl-3-chlorocycloheptane

C11H17Cl — CID 64506839

IUPAC1-but-2-ynyl-3-chlorocycloheptane
SMILESCC#CCC1CCCCC(Cl)C1
InChIInChI=1S/C11H17Cl/c1-2-3-6-10-7-4-5-8-11(12)9-10/h10-11H,4-9H2,1H3
InChIKeyCHJRVBMKCWSYOB-UHFFFAOYSA-N
MW184.71 g/mol
LogP3.59
Rot. Bonds1

About 1-but-2-ynyl-3-chlorocycloheptane

1-but-2-ynyl-3-chlorocycloheptane (PubChem CID 64506839) has the molecular formula C11H17Cl and a molecular weight of 184.71 g/mol. Its IUPAC name is 1-but-2-ynyl-3-chlorocycloheptane.

Molecular Properties

Compound Name1-but-2-ynyl-3-chlorocycloheptane
PubChem CID64506839
Molecular FormulaC11H17Cl
Molecular Weight184.71 g/mol
Exact Mass184.10
IUPAC Name1-but-2-ynyl-3-chlorocycloheptane
SMILESCC#CCC1CCCCC(Cl)C1
InChIInChI=1S/C11H17Cl/c1-2-3-6-10-7-4-5-8-11(12)9-10/h10-11H,4-9H2,1H3
InChIKeyCHJRVBMKCWSYOB-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.71
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynyl-3-chlorocycloheptane?
The IUPAC name of 1-but-2-ynyl-3-chlorocycloheptane (CID 64506839) is 1-but-2-ynyl-3-chlorocycloheptane.
What is the SMILES notation for 1-but-2-ynyl-3-chlorocycloheptane?
The canonical SMILES for 1-but-2-ynyl-3-chlorocycloheptane is CC#CCC1CCCCC(Cl)C1.
What is the InChIKey of 1-but-2-ynyl-3-chlorocycloheptane?
The InChIKey is CHJRVBMKCWSYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17Cl/c1-2-3-6-10-7-4-5-8-11(12)9-10/h10-11H,4-9H2,1H3.
What are the key properties of 1-but-2-ynyl-3-chlorocycloheptane?
1-but-2-ynyl-3-chlorocycloheptane has a molecular weight of 184.71 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynyl-3-chlorocycloheptane is sourced from PubChem (CID 64506839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).