1,2-diethynyladamantane

C14H16 — CID 19833515

IUPAC1,2-diethynyladamantane
SMILESC#CC1C2CC3CC(C2)CC1(C#C)C3
InChIInChI=1S/C14H16/c1-3-13-12-6-10-5-11(7-12)9-14(13,4-2)8-10/h1-2,10-13H,5-9H2
InChIKeyZFGRRXBBNNNJGH-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.70
Rot. Bonds

About 1,2-diethynyladamantane

1,2-diethynyladamantane (PubChem CID 19833515) has the molecular formula C14H16 and a molecular weight of 184.28 g/mol. Its IUPAC name is 1,2-diethynyladamantane.

Molecular Properties

Compound Name1,2-diethynyladamantane
PubChem CID19833515
Molecular FormulaC14H16
Molecular Weight184.28 g/mol
Exact Mass184.13
IUPAC Name1,2-diethynyladamantane
SMILESC#CC1C2CC3CC(C2)CC1(C#C)C3
InChIInChI=1S/C14H16/c1-3-13-12-6-10-5-11(7-12)9-14(13,4-2)8-10/h1-2,10-13H,5-9H2
InChIKeyZFGRRXBBNNNJGH-UHFFFAOYSA-N
XLogP2.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.70
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

2-hydroxyadamantane-1-carbonitrile
CID 121217220
1-(1-adamantyl)adamantane-2-carbonitrile
CID 152722083
2-(1-adamantyl)-2-ethynyl-1,3-dithiolane
CID 86254771
N-[1-(1-adamantyl)ethyl]prop-2-yn-1-amine
CID 4724201
1-prop-2-ynoxyadamantane
CID 10420045
(6R)-tricyclo[2.2.1.02,6]heptan-1-ol
CID 135045430
(2R,5S,7S)-1,2-difluoroadamantane
CID 98537556
5-(1-adamantyl)adamantan-2-ol
CID 68898703
(7S)-N-iodo-1-methyladamantan-2-amine
CID 154931045
1,3,5-triethynyladamantane
CID 19833521
1-(1-adamantyl)but-3-yn-1-ol
CID 62796395
(2R,7S)-2-chloroadamantan-1-ol
CID 130909196

Frequently Asked Questions

What is the IUPAC name of 1,2-diethynyladamantane?
The IUPAC name of 1,2-diethynyladamantane (CID 19833515) is 1,2-diethynyladamantane.
What is the SMILES notation for 1,2-diethynyladamantane?
The canonical SMILES for 1,2-diethynyladamantane is C#CC1C2CC3CC(C2)CC1(C#C)C3.
What is the InChIKey of 1,2-diethynyladamantane?
The InChIKey is ZFGRRXBBNNNJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16/c1-3-13-12-6-10-5-11(7-12)9-14(13,4-2)8-10/h1-2,10-13H,5-9H2.
What are the key properties of 1,2-diethynyladamantane?
1,2-diethynyladamantane has a molecular weight of 184.28 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethynyladamantane is sourced from PubChem (CID 19833515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).