1-[2-(1-tricyclo[4.1.0.02,7]heptanyl)ethynyl]tricyclo[4.1.0.02,7]heptane

C16H18 — CID 14662040

IUPAC1-[2-(1-tricyclo[4.1.0.02,7]heptanyl)ethynyl]tricyclo[4.1.0.02,7]heptane
SMILESC(#CC12C3CCCC1C32)C12C3CCCC1C32
InChIInChI=1S/C16H18/c1-3-9-13-10(4-1)15(9,13)7-8-16-11-5-2-6-12(16)14(11)16/h9-14H,1-6H2
InChIKeyPWEKQFPCLACSFM-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.08
Rot. Bonds

About 1-[2-(1-tricyclo[4.1.0.02,7]heptanyl)ethynyl]tricyclo[4.1.0.02,7]heptane

1-[2-(1-tricyclo[4.1.0.02,7]heptanyl)ethynyl]tricyclo[4.1.0.02,7]heptane (PubChem CID 14662040) has the molecular formula C16H18 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-[2-(1-tricyclo[4.1.0.02,7]heptanyl)ethynyl]tricyclo[4.1.0.02,7]heptane.

Molecular Properties

Compound Name1-[2-(1-tricyclo[4.1.0.02,7]heptanyl)ethynyl]tricyclo[4.1.0.02,7]heptane
PubChem CID14662040
Molecular FormulaC16H18
Molecular Weight210.32 g/mol
Exact Mass210.14
IUPAC Name1-[2-(1-tricyclo[4.1.0.02,7]heptanyl)ethynyl]tricyclo[4.1.0.02,7]heptane
SMILESC(#CC12C3CCCC1C32)C12C3CCCC1C32
InChIInChI=1S/C16H18/c1-3-9-13-10(4-1)15(9,13)7-8-16-11-5-2-6-12(16)14(11)16/h9-14H,1-6H2
InChIKeyPWEKQFPCLACSFM-UHFFFAOYSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[2-(1-tricyclo[4.1.0.02,7]heptanyl)ethynyl]tricyclo[4.1.0.02,7]heptane with MolForge

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Related Compounds

1,3,5,7-Tetracyclopropyladamantane
CID 11300934
1-Hex-1-ynyltricyclo[4.1.0.02,7]heptane
CID 15758535
1-(3,3-Dimethylbut-1-ynyl)tricyclo[4.1.0.02,7]heptane
CID 15758536
1-(Dicyclopropylmethyl)adamantane
CID 140998466
1,3-Dicyclopropyladamantane
CID 154595701
1,3,5-Tricyclopropyladamantane
CID 154595703
1,7-Bis(hex-1-ynyl)tricyclo[4.1.0.02,7]heptane
CID 101915093
1,7-Bis(3,3-dimethylbut-1-ynyl)tricyclo[4.1.0.02,7]heptane
CID 101915094
1-(3,3-Dimethylbut-1-ynyl)-7-hex-1-ynyltricyclo[4.1.0.02,7]heptane
CID 101915097
1-[(1-Ethynylcyclopropyl)methyl]adamantane
CID 165659777
1-(1-Cyclopropylcyclopropyl)adamantane
CID 174915944
1,3-Bis(dicyclopropylmethyl)adamantane
CID 177387798

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-tricyclo[4.1.0.02,7]heptanyl)ethynyl]tricyclo[4.1.0.02,7]heptane?
The IUPAC name of 1-[2-(1-tricyclo[4.1.0.02,7]heptanyl)ethynyl]tricyclo[4.1.0.02,7]heptane (CID 14662040) is 1-[2-(1-tricyclo[4.1.0.02,7]heptanyl)ethynyl]tricyclo[4.1.0.02,7]heptane.
What is the SMILES notation for 1-[2-(1-tricyclo[4.1.0.02,7]heptanyl)ethynyl]tricyclo[4.1.0.02,7]heptane?
The canonical SMILES for 1-[2-(1-tricyclo[4.1.0.02,7]heptanyl)ethynyl]tricyclo[4.1.0.02,7]heptane is C(#CC12C3CCCC1C32)C12C3CCCC1C32.
What is the InChIKey of 1-[2-(1-tricyclo[4.1.0.02,7]heptanyl)ethynyl]tricyclo[4.1.0.02,7]heptane?
The InChIKey is PWEKQFPCLACSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18/c1-3-9-13-10(4-1)15(9,13)7-8-16-11-5-2-6-12(16)14(11)16/h9-14H,1-6H2.
What are the key properties of 1-[2-(1-tricyclo[4.1.0.02,7]heptanyl)ethynyl]tricyclo[4.1.0.02,7]heptane?
1-[2-(1-tricyclo[4.1.0.02,7]heptanyl)ethynyl]tricyclo[4.1.0.02,7]heptane has a molecular weight of 210.32 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-tricyclo[4.1.0.02,7]heptanyl)ethynyl]tricyclo[4.1.0.02,7]heptane is sourced from PubChem (CID 14662040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).