1-(3-ethynyl-1-adamantyl)ethanone

C14H18O — CID 89159672

IUPAC1-(3-ethynyl-1-adamantyl)ethanone
SMILESC#CC12CC3CC(C1)CC(C(C)=O)(C3)C2
InChIInChI=1S/C14H18O/c1-3-13-5-11-4-12(6-13)8-14(7-11,9-13)10(2)15/h1,11-12H,4-9H2,2H3
InChIKeyZVCNDXCMPPQAMI-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.80
Rot. Bonds1

About 1-(3-ethynyl-1-adamantyl)ethanone

1-(3-ethynyl-1-adamantyl)ethanone (PubChem CID 89159672) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is 1-(3-ethynyl-1-adamantyl)ethanone.

Molecular Properties

Compound Name1-(3-ethynyl-1-adamantyl)ethanone
PubChem CID89159672
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name1-(3-ethynyl-1-adamantyl)ethanone
SMILESC#CC12CC3CC(C1)CC(C(C)=O)(C3)C2
InChIInChI=1S/C14H18O/c1-3-13-5-11-4-12(6-13)8-14(7-11,9-13)10(2)15/h1,11-12H,4-9H2,2H3
InChIKeyZVCNDXCMPPQAMI-UHFFFAOYSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynyl-1-adamantyl)ethanone?
The IUPAC name of 1-(3-ethynyl-1-adamantyl)ethanone (CID 89159672) is 1-(3-ethynyl-1-adamantyl)ethanone.
What is the SMILES notation for 1-(3-ethynyl-1-adamantyl)ethanone?
The canonical SMILES for 1-(3-ethynyl-1-adamantyl)ethanone is C#CC12CC3CC(C1)CC(C(C)=O)(C3)C2.
What is the InChIKey of 1-(3-ethynyl-1-adamantyl)ethanone?
The InChIKey is ZVCNDXCMPPQAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O/c1-3-13-5-11-4-12(6-13)8-14(7-11,9-13)10(2)15/h1,11-12H,4-9H2,2H3.
What are the key properties of 1-(3-ethynyl-1-adamantyl)ethanone?
1-(3-ethynyl-1-adamantyl)ethanone has a molecular weight of 202.30 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynyl-1-adamantyl)ethanone is sourced from PubChem (CID 89159672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).