9-ethynyl-9-methylbicyclo[6.1.0]non-4-yne

C12H14 — CID 134613060

IUPAC9-ethynyl-9-methylbicyclo[6.1.0]non-4-yne
SMILESC#CC1(C)C2CCC#CCCC21
InChIInChI=1S/C12H14/c1-3-12(2)10-8-6-4-5-7-9-11(10)12/h1,10-11H,6-9H2,2H3
InChIKeyLTTOHGFUUSYQAW-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.45
Rot. Bonds

About 9-ethynyl-9-methylbicyclo[6.1.0]non-4-yne

9-ethynyl-9-methylbicyclo[6.1.0]non-4-yne (PubChem CID 134613060) has the molecular formula C12H14 and a molecular weight of 158.24 g/mol. Its IUPAC name is 9-ethynyl-9-methylbicyclo[6.1.0]non-4-yne.

Molecular Properties

Compound Name9-ethynyl-9-methylbicyclo[6.1.0]non-4-yne
PubChem CID134613060
Molecular FormulaC12H14
Molecular Weight158.24 g/mol
Exact Mass158.11
IUPAC Name9-ethynyl-9-methylbicyclo[6.1.0]non-4-yne
SMILESC#CC1(C)C2CCC#CCCC21
InChIInChI=1S/C12H14/c1-3-12(2)10-8-6-4-5-7-9-11(10)12/h1,10-11H,6-9H2,2H3
InChIKeyLTTOHGFUUSYQAW-UHFFFAOYSA-N
XLogP2.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.45
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

1,1'-(3,4-Dimethylhexa-1,5-diyne-3,4-diyl)dicyclopropane
CID 71396029
1-(8-Ethyl-9-ethynyl-4,8-dimethylpentadecan-2-yl)-2-methylcyclopropane
CID 91433070
1-(3,3-Dimethylpent-4-ynyl)-1-methyl-2-propan-2-yl-3-propylcyclopropane
CID 91446725
2-Ethynyl-1-methyl-1-propylcyclopropane
CID 91554702
6,10,10-Trimethyl-8-pentan-2-ylbicyclo[7.1.0]dec-3-yne
CID 123163938
3,5-Dimethylhex-1-yn-3-ylcyclopropane
CID 123307692
2-Ethyl-1,1-dimethyl-3-pent-3-ynylcyclopropane
CID 123405993
(3-Ethynyl-3,5-dimethylhexan-2-yl)cyclopropane
CID 123414416
3-(1-Cyclopropylethyl)-3,6-dimethylcyclooctyne
CID 123452563
9-Propan-2-ylbicyclo[6.1.0]non-4-yne
CID 123485372
1-Ethynyl-2-(1-methylcyclopropyl)cyclobutane
CID 123495241
1-(3,4-Dimethylhex-1-yn-3-yl)-1,2,3-trimethylcyclopropane
CID 123514409

Frequently Asked Questions

What is the IUPAC name of 9-ethynyl-9-methylbicyclo[6.1.0]non-4-yne?
The IUPAC name of 9-ethynyl-9-methylbicyclo[6.1.0]non-4-yne (CID 134613060) is 9-ethynyl-9-methylbicyclo[6.1.0]non-4-yne.
What is the SMILES notation for 9-ethynyl-9-methylbicyclo[6.1.0]non-4-yne?
The canonical SMILES for 9-ethynyl-9-methylbicyclo[6.1.0]non-4-yne is C#CC1(C)C2CCC#CCCC21.
What is the InChIKey of 9-ethynyl-9-methylbicyclo[6.1.0]non-4-yne?
The InChIKey is LTTOHGFUUSYQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14/c1-3-12(2)10-8-6-4-5-7-9-11(10)12/h1,10-11H,6-9H2,2H3.
What are the key properties of 9-ethynyl-9-methylbicyclo[6.1.0]non-4-yne?
9-ethynyl-9-methylbicyclo[6.1.0]non-4-yne has a molecular weight of 158.24 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethynyl-9-methylbicyclo[6.1.0]non-4-yne is sourced from PubChem (CID 134613060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).