2-propylideneadamantane

C13H20 — CID 14660456

IUPAC2-propylideneadamantane
SMILESCCC=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H20/c1-2-3-13-11-5-9-4-10(7-11)8-12(13)6-9/h3,9-12H,2,4-8H2,1H3/b13-3-
InChIKeyNMSHDLHOYYNLED-DXNYSGJVSA-N
MW176.30 g/mol
LogP3.78
Rot. Bonds1

About 2-propylideneadamantane

2-propylideneadamantane (PubChem CID 14660456) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 2-propylideneadamantane.

Molecular Properties

Compound Name2-propylideneadamantane
PubChem CID14660456
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name2-propylideneadamantane
SMILESCCC=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H20/c1-2-3-13-11-5-9-4-10(7-11)8-12(13)6-9/h3,9-12H,2,4-8H2,1H3/b13-3-
InChIKeyNMSHDLHOYYNLED-DXNYSGJVSA-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 2-propylideneadamantane?
The IUPAC name of 2-propylideneadamantane (CID 14660456) is 2-propylideneadamantane.
What is the SMILES notation for 2-propylideneadamantane?
The canonical SMILES for 2-propylideneadamantane is CCC=C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-propylideneadamantane?
The InChIKey is NMSHDLHOYYNLED-DXNYSGJVSA-N. The full InChI is InChI=1S/C13H20/c1-2-3-13-11-5-9-4-10(7-11)8-12(13)6-9/h3,9-12H,2,4-8H2,1H3/b13-3-.
What are the key properties of 2-propylideneadamantane?
2-propylideneadamantane 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 2-propylideneadamantane is sourced from PubChem (CID 14660456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).