1-[(E)-3,3-dimethylbut-1-enyl]adamantane

C16H26 — CID 12701266

IUPAC1-[(E)-3,3-dimethylbut-1-enyl]adamantane
SMILESCC(C)(C)/C=C/C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26/c1-15(2,3)4-5-16-9-12-6-13(10-16)8-14(7-12)11-16/h4-5,12-14H,6-11H2,1-3H3/b5-4+
InChIKeyIASTXFQNDSYAMM-SNAWJCMRSA-N
MW218.38 g/mol
LogP4.81
Rot. Bonds1

About 1-[(E)-3,3-dimethylbut-1-enyl]adamantane

1-[(E)-3,3-dimethylbut-1-enyl]adamantane (PubChem CID 12701266) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is 1-[(E)-3,3-dimethylbut-1-enyl]adamantane.

Molecular Properties

Compound Name1-[(E)-3,3-dimethylbut-1-enyl]adamantane
PubChem CID12701266
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name1-[(E)-3,3-dimethylbut-1-enyl]adamantane
SMILESCC(C)(C)/C=C/C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26/c1-15(2,3)4-5-16-9-12-6-13(10-16)8-14(7-12)11-16/h4-5,12-14H,6-11H2,1-3H3/b5-4+
InChIKeyIASTXFQNDSYAMM-SNAWJCMRSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.38
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3,3-dimethylbut-1-enyl]adamantane?
The IUPAC name of 1-[(E)-3,3-dimethylbut-1-enyl]adamantane (CID 12701266) is 1-[(E)-3,3-dimethylbut-1-enyl]adamantane.
What is the SMILES notation for 1-[(E)-3,3-dimethylbut-1-enyl]adamantane?
The canonical SMILES for 1-[(E)-3,3-dimethylbut-1-enyl]adamantane is CC(C)(C)/C=C/C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[(E)-3,3-dimethylbut-1-enyl]adamantane?
The InChIKey is IASTXFQNDSYAMM-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H26/c1-15(2,3)4-5-16-9-12-6-13(10-16)8-14(7-12)11-16/h4-5,12-14H,6-11H2,1-3H3/b5-4+.
What are the key properties of 1-[(E)-3,3-dimethylbut-1-enyl]adamantane?
1-[(E)-3,3-dimethylbut-1-enyl]adamantane has a molecular weight of 218.38 g/mol, XLogP of 4.81, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3,3-dimethylbut-1-enyl]adamantane is sourced from PubChem (CID 12701266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).