1-prop-1-en-2-yladamantane

C13H20 — CID 2776059

IUPAC1-prop-1-en-2-yladamantane
SMILESC=C(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20/c1-9(2)13-6-10-3-11(7-13)5-12(4-10)8-13/h10-12H,1,3-8H2,2H3
InChIKeyIATJIZFUHGLZBF-UHFFFAOYSA-N
MW176.30 g/mol
LogP3.78
Rot. Bonds1

About 1-prop-1-en-2-yladamantane

1-prop-1-en-2-yladamantane (PubChem CID 2776059) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 1-prop-1-en-2-yladamantane.

Molecular Properties

Compound Name1-prop-1-en-2-yladamantane
PubChem CID2776059
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name1-prop-1-en-2-yladamantane
SMILESC=C(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20/c1-9(2)13-6-10-3-11(7-13)5-12(4-10)8-13/h10-12H,1,3-8H2,2H3
InChIKeyIATJIZFUHGLZBF-UHFFFAOYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 53.78
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-prop-1-en-2-yladamantane?
The IUPAC name of 1-prop-1-en-2-yladamantane (CID 2776059) is 1-prop-1-en-2-yladamantane.
What is the SMILES notation for 1-prop-1-en-2-yladamantane?
The canonical SMILES for 1-prop-1-en-2-yladamantane is C=C(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-prop-1-en-2-yladamantane?
The InChIKey is IATJIZFUHGLZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-9(2)13-6-10-3-11(7-13)5-12(4-10)8-13/h10-12H,1,3-8H2,2H3.
What are the key properties of 1-prop-1-en-2-yladamantane?
1-prop-1-en-2-yladamantane has a molecular weight of 176.30 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-1-en-2-yladamantane is sourced from PubChem (CID 2776059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).