2-propan-2-ylideneadamantane

C13H20 — CID 11095171

IUPAC2-propan-2-ylideneadamantane
SMILESCC(C)=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H20/c1-8(2)13-11-4-9-3-10(6-11)7-12(13)5-9/h9-12H,3-7H2,1-2H3
InChIKeyWMXHJGRQXBTIFH-UHFFFAOYSA-N
MW176.30 g/mol
LogP3.78
Rot. Bonds

About 2-propan-2-ylideneadamantane

2-propan-2-ylideneadamantane (PubChem CID 11095171) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 2-propan-2-ylideneadamantane.

Molecular Properties

Compound Name2-propan-2-ylideneadamantane
PubChem CID11095171
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name2-propan-2-ylideneadamantane
SMILESCC(C)=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H20/c1-8(2)13-11-4-9-3-10(6-11)7-12(13)5-9/h9-12H,3-7H2,1-2H3
InChIKeyWMXHJGRQXBTIFH-UHFFFAOYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
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 2-propan-2-ylideneadamantane?
The IUPAC name of 2-propan-2-ylideneadamantane (CID 11095171) is 2-propan-2-ylideneadamantane.
What is the SMILES notation for 2-propan-2-ylideneadamantane?
The canonical SMILES for 2-propan-2-ylideneadamantane is CC(C)=C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-propan-2-ylideneadamantane?
The InChIKey is WMXHJGRQXBTIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-8(2)13-11-4-9-3-10(6-11)7-12(13)5-9/h9-12H,3-7H2,1-2H3.
What are the key properties of 2-propan-2-ylideneadamantane?
2-propan-2-ylideneadamantane has a molecular weight of 176.30 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylideneadamantane is sourced from PubChem (CID 11095171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).