1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane

Name: 1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₁H₃₆ — CID 159977923

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane

SMILESCC(C)C12CC(C1)C2.CC(C)C12CC3CC(CC(C3)C1)C2

InChIInChI=1S/C13H22.C8H14/c1-9(2)13-6-10-3-11(7-13)5-12(4-10)8-13;1-6(2)8-3-7(4-8)5-8/h9-12H,3-8H2,1-2H3;6-7H,3-5H2,1-2H3

InChIKeyOFJVFXHPWYXOIR-UHFFFAOYSA-N

MW288.52 g/mol

LogP6.30

Rot. Bonds2

About 1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane

1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane (PubChem CID 159977923) has the molecular formula C₂₁H₃₆ and a molecular weight of 288.52 g/mol. Its IUPAC name is 1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane.

Molecular Properties

Compound Name	1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane
PubChem CID	159977923
Molecular Formula	C₂₁H₃₆
Molecular Weight	288.52 g/mol
Exact Mass	288.28
IUPAC Name	1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane
SMILES	CC(C)C12CC(C1)C2.CC(C)C12CC3CC(CC(C3)C1)C2
InChI	InChI=1S/C13H22.C8H14/c1-9(2)13-6-10-3-11(7-13)5-12(4-10)8-13;1-6(2)8-3-7(4-8)5-8/h9-12H,3-8H2,1-2H3;6-7H,3-5H2,1-2H3
InChIKey	OFJVFXHPWYXOIR-UHFFFAOYSA-N
XLogP	6.30
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	2
Heavy Atoms	21
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	288.52
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane?

The IUPAC name of 1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane (CID 159977923) is 1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane.

What is the SMILES notation for 1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane?

The canonical SMILES for 1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane is CC(C)C12CC(C1)C2.CC(C)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane?

The InChIKey is OFJVFXHPWYXOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22.C8H14/c1-9(2)13-6-10-3-11(7-13)5-12(4-10)8-13;1-6(2)8-3-7(4-8)5-8/h9-12H,3-8H2,1-2H3;6-7H,3-5H2,1-2H3.

What are the key properties of 1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane?

1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane has a molecular weight of 288.52 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane is sourced from PubChem (CID 159977923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 159977923 — identifiers, structure, computed properties (public domain)

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