1-ethynyl-2,3-dimethylcyclopentane

C9H14 — CID 147716049

IUPAC1-ethynyl-2,3-dimethylcyclopentane
SMILESC#CC1CCC(C)C1C
InChIInChI=1S/C9H14/c1-4-9-6-5-7(2)8(9)3/h1,7-9H,5-6H2,2-3H3
InChIKeyBDEFAEHSSSKBCW-UHFFFAOYSA-N
MW122.21 g/mol
LogP2.30
Rot. Bonds

About 1-ethynyl-2,3-dimethylcyclopentane

1-ethynyl-2,3-dimethylcyclopentane (PubChem CID 147716049) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is 1-ethynyl-2,3-dimethylcyclopentane.

Molecular Properties

Compound Name1-ethynyl-2,3-dimethylcyclopentane
PubChem CID147716049
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name1-ethynyl-2,3-dimethylcyclopentane
SMILESC#CC1CCC(C)C1C
InChIInChI=1S/C9H14/c1-4-9-6-5-7(2)8(9)3/h1,7-9H,5-6H2,2-3H3
InChIKeyBDEFAEHSSSKBCW-UHFFFAOYSA-N
XLogP2.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 52.30
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

cis-(1S,3R)-1,2,3-trimethylcyclopentane
CID 6427077
(1R)-1-ethynyl-2-methylcyclohexane
CID 145137391
2-methylcyclobutane-1-carbonitrile
CID 105426925
1,2,3,4,7-pentamethylcyclononane
CID 123773414
1,2,7,8-tetramethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 123566635
ethane;1,2,3,6-tetramethylcyclooctane
CID 178085066
cis-(1S,2R)-1-fluoro-2,3-dimethylcyclopentane
CID 126671051
1,2,3-trimethylcycloheptane
CID 54005509
bis(cis-(1R,3S)-1,2,3-trimethylcyclohexane);ethane;trans-(1R,3R)-1,2,3-trimethylcyclohexane;trans-(1S,3S)-1,2,3-trimethylcyclohexane
CID 159423261
cis-(1S,3R)-1,2,3-trimethylcyclohexane;ethane;methane
CID 142244795
5-ethynyl-6-methyloxathiane 2,2-dioxide
CID 89446241
4-ethynyl-5-methyldithiane 1,1-dioxide
CID 89446079

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2,3-dimethylcyclopentane?
The IUPAC name of 1-ethynyl-2,3-dimethylcyclopentane (CID 147716049) is 1-ethynyl-2,3-dimethylcyclopentane.
What is the SMILES notation for 1-ethynyl-2,3-dimethylcyclopentane?
The canonical SMILES for 1-ethynyl-2,3-dimethylcyclopentane is C#CC1CCC(C)C1C.
What is the InChIKey of 1-ethynyl-2,3-dimethylcyclopentane?
The InChIKey is BDEFAEHSSSKBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14/c1-4-9-6-5-7(2)8(9)3/h1,7-9H,5-6H2,2-3H3.
What are the key properties of 1-ethynyl-2,3-dimethylcyclopentane?
1-ethynyl-2,3-dimethylcyclopentane has a molecular weight of 122.21 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2,3-dimethylcyclopentane is sourced from PubChem (CID 147716049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).