2-(6-tert-butyl-2-methyl-3H-inden-4-yl)-4-methylideneadamantane

C25H32 — CID 123305560

IUPAC2-(6-tert-butyl-2-methyl-3H-inden-4-yl)-4-methylideneadamantane
SMILESC=C1C2CC3CC(C2)C(c2cc(C(C)(C)C)cc4c2CC(C)=C4)C1C3
InChIInChI=1S/C25H32/c1-14-6-18-12-20(25(3,4)5)13-23(22(18)7-14)24-19-9-16-8-17(11-19)15(2)21(24)10-16/h6,12-13,16-17,19,21,24H,2,7-11H2,1,3-5H3
InChIKeyPGPPBTORWXSYEN-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.65
Rot. Bonds1

About 2-(6-tert-butyl-2-methyl-3H-inden-4-yl)-4-methylideneadamantane

2-(6-tert-butyl-2-methyl-3H-inden-4-yl)-4-methylideneadamantane (PubChem CID 123305560) has the molecular formula C25H32 and a molecular weight of 332.53 g/mol. Its IUPAC name is 2-(6-tert-butyl-2-methyl-3H-inden-4-yl)-4-methylideneadamantane.

Molecular Properties

Compound Name2-(6-tert-butyl-2-methyl-3H-inden-4-yl)-4-methylideneadamantane
PubChem CID123305560
Molecular FormulaC25H32
Molecular Weight332.53 g/mol
Exact Mass332.25
IUPAC Name2-(6-tert-butyl-2-methyl-3H-inden-4-yl)-4-methylideneadamantane
SMILESC=C1C2CC3CC(C2)C(c2cc(C(C)(C)C)cc4c2CC(C)=C4)C1C3
InChIInChI=1S/C25H32/c1-14-6-18-12-20(25(3,4)5)13-23(22(18)7-14)24-19-9-16-8-17(11-19)15(2)21(24)10-16/h6,12-13,16-17,19,21,24H,2,7-11H2,1,3-5H3
InChIKeyPGPPBTORWXSYEN-UHFFFAOYSA-N
XLogP6.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.65
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-(6-tert-butyl-2-methyl-3H-inden-4-yl)-4-methylideneadamantane?
The IUPAC name of 2-(6-tert-butyl-2-methyl-3H-inden-4-yl)-4-methylideneadamantane (CID 123305560) is 2-(6-tert-butyl-2-methyl-3H-inden-4-yl)-4-methylideneadamantane.
What is the SMILES notation for 2-(6-tert-butyl-2-methyl-3H-inden-4-yl)-4-methylideneadamantane?
The canonical SMILES for 2-(6-tert-butyl-2-methyl-3H-inden-4-yl)-4-methylideneadamantane is C=C1C2CC3CC(C2)C(c2cc(C(C)(C)C)cc4c2CC(C)=C4)C1C3.
What is the InChIKey of 2-(6-tert-butyl-2-methyl-3H-inden-4-yl)-4-methylideneadamantane?
The InChIKey is PGPPBTORWXSYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32/c1-14-6-18-12-20(25(3,4)5)13-23(22(18)7-14)24-19-9-16-8-17(11-19)15(2)21(24)10-16/h6,12-13,16-17,19,21,24H,2,7-11H2,1,3-5H3.
What are the key properties of 2-(6-tert-butyl-2-methyl-3H-inden-4-yl)-4-methylideneadamantane?
2-(6-tert-butyl-2-methyl-3H-inden-4-yl)-4-methylideneadamantane has a molecular weight of 332.53 g/mol, XLogP of 6.65, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-tert-butyl-2-methyl-3H-inden-4-yl)-4-methylideneadamantane is sourced from PubChem (CID 123305560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).