9-propan-2-ylbicyclo[6.1.0]non-4-yne

C12H18 — CID 123485372

IUPAC9-propan-2-ylbicyclo[6.1.0]non-4-yne
SMILESCC(C)C1C2CCC#CCCC21
InChIInChI=1S/C12H18/c1-9(2)12-10-7-5-3-4-6-8-11(10)12/h9-12H,5-8H2,1-2H3
InChIKeyXALCJKPVNIUPRC-UHFFFAOYSA-N
MW162.28 g/mol
LogP3.08
Rot. Bonds1

About 9-propan-2-ylbicyclo[6.1.0]non-4-yne

9-propan-2-ylbicyclo[6.1.0]non-4-yne (PubChem CID 123485372) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is 9-propan-2-ylbicyclo[6.1.0]non-4-yne.

Molecular Properties

Compound Name9-propan-2-ylbicyclo[6.1.0]non-4-yne
PubChem CID123485372
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name9-propan-2-ylbicyclo[6.1.0]non-4-yne
SMILESCC(C)C1C2CCC#CCCC21
InChIInChI=1S/C12H18/c1-9(2)12-10-7-5-3-4-6-8-11(10)12/h9-12H,5-8H2,1-2H3
InChIKeyXALCJKPVNIUPRC-UHFFFAOYSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Bicyclo(6.1.0)nonyne
CID 12672830
Bicyclo[6.1.0]non-4-yne
CID 14201804
(1R,8S)-bicyclo[6.1.0]non-4-yne
CID 14201805
9-Ethynyl-9-methylbicyclo[6.1.0]non-4-yne
CID 134613060
Pemsdycvopxzeu-ryudhwbxsa-
CID 21586726
(1R,8S)-bicyclo[6.1.0]non-2-yne
CID 12672831
Bicyclo[6.1.0]non-3-yne
CID 13947628
1-But-2-ynyl-2-decylcyclopropane
CID 54007015
(2-Ethynyl-5-methylhexyl)cyclopropane
CID 57085940
1-Methyl-2-(4-methylpent-1-yn-3-yl)cyclopropane
CID 91057745
1-Hex-4-yn-2-yl-2-propan-2-ylcyclopropane
CID 91101510
4,5,6,7,8-Pentamethyldec-2-yne
CID 91106501

Frequently Asked Questions

What is the IUPAC name of 9-propan-2-ylbicyclo[6.1.0]non-4-yne?
The IUPAC name of 9-propan-2-ylbicyclo[6.1.0]non-4-yne (CID 123485372) is 9-propan-2-ylbicyclo[6.1.0]non-4-yne.
What is the SMILES notation for 9-propan-2-ylbicyclo[6.1.0]non-4-yne?
The canonical SMILES for 9-propan-2-ylbicyclo[6.1.0]non-4-yne is CC(C)C1C2CCC#CCCC21.
What is the InChIKey of 9-propan-2-ylbicyclo[6.1.0]non-4-yne?
The InChIKey is XALCJKPVNIUPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-9(2)12-10-7-5-3-4-6-8-11(10)12/h9-12H,5-8H2,1-2H3.
What are the key properties of 9-propan-2-ylbicyclo[6.1.0]non-4-yne?
9-propan-2-ylbicyclo[6.1.0]non-4-yne has a molecular weight of 162.28 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propan-2-ylbicyclo[6.1.0]non-4-yne is sourced from PubChem (CID 123485372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).