1-prop-2-enyladamantane

C13H20 — CID 10954060

IUPAC1-prop-2-enyladamantane
SMILESC=CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20/c1-2-3-13-7-10-4-11(8-13)6-12(5-10)9-13/h2,10-12H,1,3-9H2
InChIKeyGTTBINDPHWHJKF-UHFFFAOYSA-N
MW176.30 g/mol
LogP3.78
Rot. Bonds2

About 1-prop-2-enyladamantane

1-prop-2-enyladamantane (PubChem CID 10954060) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 1-prop-2-enyladamantane.

Molecular Properties

Compound Name1-prop-2-enyladamantane
PubChem CID10954060
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name1-prop-2-enyladamantane
SMILESC=CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20/c1-2-3-13-7-10-4-11(8-13)6-12(5-10)9-13/h2,10-12H,1,3-9H2
InChIKeyGTTBINDPHWHJKF-UHFFFAOYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
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-2-enyladamantane?
The IUPAC name of 1-prop-2-enyladamantane (CID 10954060) is 1-prop-2-enyladamantane.
What is the SMILES notation for 1-prop-2-enyladamantane?
The canonical SMILES for 1-prop-2-enyladamantane is C=CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-prop-2-enyladamantane?
The InChIKey is GTTBINDPHWHJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-2-3-13-7-10-4-11(8-13)6-12(5-10)9-13/h2,10-12H,1,3-9H2.
What are the key properties of 1-prop-2-enyladamantane?
1-prop-2-enyladamantane has a molecular weight of 176.30 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyladamantane is sourced from PubChem (CID 10954060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).