2-(1-adamantylmethyl)tricyclo[3.3.1.13,7]dec-1-ene

C21H30 — CID 91134882

IUPAC2-(1-adamantylmethyl)tricyclo[3.3.1.13,7]dec-1-ene
SMILESC1C2=C(CC34CC5CC(CC(C5)C3)C4)C3CC1CC(C2)C3
InChIInChI=1S/C21H30/c1-13-5-18-7-14(1)8-19(6-13)20(18)12-21-9-15-2-16(10-21)4-17(3-15)11-21/h13-18H,1-12H2
InChIKeyRQXFMPGCRDFWDG-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.73
Rot. Bonds2

About 2-(1-adamantylmethyl)tricyclo[3.3.1.13,7]dec-1-ene

2-(1-adamantylmethyl)tricyclo[3.3.1.13,7]dec-1-ene (PubChem CID 91134882) has the molecular formula C21H30 and a molecular weight of 282.47 g/mol. Its IUPAC name is 2-(1-adamantylmethyl)tricyclo[3.3.1.13,7]dec-1-ene.

Molecular Properties

Compound Name2-(1-adamantylmethyl)tricyclo[3.3.1.13,7]dec-1-ene
PubChem CID91134882
Molecular FormulaC21H30
Molecular Weight282.47 g/mol
Exact Mass282.23
IUPAC Name2-(1-adamantylmethyl)tricyclo[3.3.1.13,7]dec-1-ene
SMILESC1C2=C(CC34CC5CC(CC(C5)C3)C4)C3CC1CC(C2)C3
InChIInChI=1S/C21H30/c1-13-5-18-7-14(1)8-19(6-13)20(18)12-21-9-15-2-16(10-21)4-17(3-15)11-21/h13-18H,1-12H2
InChIKeyRQXFMPGCRDFWDG-UHFFFAOYSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.73
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-(1-adamantylmethyl)tricyclo[3.3.1.13,7]dec-1-ene?
The IUPAC name of 2-(1-adamantylmethyl)tricyclo[3.3.1.13,7]dec-1-ene (CID 91134882) is 2-(1-adamantylmethyl)tricyclo[3.3.1.13,7]dec-1-ene.
What is the SMILES notation for 2-(1-adamantylmethyl)tricyclo[3.3.1.13,7]dec-1-ene?
The canonical SMILES for 2-(1-adamantylmethyl)tricyclo[3.3.1.13,7]dec-1-ene is C1C2=C(CC34CC5CC(CC(C5)C3)C4)C3CC1CC(C2)C3.
What is the InChIKey of 2-(1-adamantylmethyl)tricyclo[3.3.1.13,7]dec-1-ene?
The InChIKey is RQXFMPGCRDFWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30/c1-13-5-18-7-14(1)8-19(6-13)20(18)12-21-9-15-2-16(10-21)4-17(3-15)11-21/h13-18H,1-12H2.
What are the key properties of 2-(1-adamantylmethyl)tricyclo[3.3.1.13,7]dec-1-ene?
2-(1-adamantylmethyl)tricyclo[3.3.1.13,7]dec-1-ene has a molecular weight of 282.47 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethyl)tricyclo[3.3.1.13,7]dec-1-ene is sourced from PubChem (CID 91134882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).