1-ethynyl-3,3-dimethylcyclopropene

C7H8 — CID 91407347

IUPAC1-ethynyl-3,3-dimethylcyclopropene
SMILESC#CC1=CC1(C)C
InChIInChI=1S/C7H8/c1-4-6-5-7(6,2)3/h1,5H,2-3H3
InChIKeyHIDKFXUHGCFLSW-UHFFFAOYSA-N
MW92.14 g/mol
LogP1.59
Rot. Bonds

About 1-ethynyl-3,3-dimethylcyclopropene

1-ethynyl-3,3-dimethylcyclopropene (PubChem CID 91407347) has the molecular formula C7H8 and a molecular weight of 92.14 g/mol. Its IUPAC name is 1-ethynyl-3,3-dimethylcyclopropene.

Molecular Properties

Compound Name1-ethynyl-3,3-dimethylcyclopropene
PubChem CID91407347
Molecular FormulaC7H8
Molecular Weight92.14 g/mol
Exact Mass92.06
IUPAC Name1-ethynyl-3,3-dimethylcyclopropene
SMILESC#CC1=CC1(C)C
InChIInChI=1S/C7H8/c1-4-6-5-7(6,2)3/h1,5H,2-3H3
InChIKeyHIDKFXUHGCFLSW-UHFFFAOYSA-N
XLogP1.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.14
LogP ≤ 51.59
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

(Z)-3-tert-butyl-5-methylhex-3-en-1-yne
CID 91999107
3-(1,1-Dimethylethyl) hex-2-en-4-yne
CID 129768814
3-(1,1-Dimethylethyl)-pent-3-en-1-yne
CID 129768979
1-(3,3-Dimethylbutyn-1-yl)-2,2-dimethylcyclopropene
CID 562771
Oct-3-ene-1,5-diyne, 3-t-butyl-7,7-dimethyl-
CID 5362777
(Z)-3-tert-butyl-7,7-dimethyloct-3-en-1,5-diyne
CID 6536842
(E)-4,5,5-trimethylhex-3-en-1-yne
CID 5705671
1-Tert-butylcyclobut-1-en-3-yne
CID 123509856
3-Ethynyl-3-methyl-1-prop-1-ynylcyclopropene
CID 123943186
4,5,5-Trimethylhex-3-en-1-yne
CID 2753150
(Z)-4,5,5-trimethylhex-3-en-1-yne
CID 5777629
3-Tert-butyl-5,5-dimethylhex-3-en-1-yne
CID 71424981

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3,3-dimethylcyclopropene?
The IUPAC name of 1-ethynyl-3,3-dimethylcyclopropene (CID 91407347) is 1-ethynyl-3,3-dimethylcyclopropene.
What is the SMILES notation for 1-ethynyl-3,3-dimethylcyclopropene?
The canonical SMILES for 1-ethynyl-3,3-dimethylcyclopropene is C#CC1=CC1(C)C.
What is the InChIKey of 1-ethynyl-3,3-dimethylcyclopropene?
The InChIKey is HIDKFXUHGCFLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8/c1-4-6-5-7(6,2)3/h1,5H,2-3H3.
What are the key properties of 1-ethynyl-3,3-dimethylcyclopropene?
1-ethynyl-3,3-dimethylcyclopropene has a molecular weight of 92.14 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3,3-dimethylcyclopropene is sourced from PubChem (CID 91407347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).