2,2,4-trimethyl-3-methylidenepentane

C9H18 — CID 13357747

IUPAC2,2,4-trimethyl-3-methylidenepentane
SMILESC=C(C(C)C)C(C)(C)C
InChIInChI=1S/C9H18/c1-7(2)8(3)9(4,5)6/h7H,3H2,1-2,4-6H3
InChIKeyAZTXNNJFCXLFLJ-UHFFFAOYSA-N
MW126.24 g/mol
LogP3.24
Rot. Bonds1

About 2,2,4-trimethyl-3-methylidenepentane

2,2,4-trimethyl-3-methylidenepentane (PubChem CID 13357747) has the molecular formula C9H18 and a molecular weight of 126.24 g/mol. Its IUPAC name is 2,2,4-trimethyl-3-methylidenepentane.

Molecular Properties

Compound Name2,2,4-trimethyl-3-methylidenepentane
PubChem CID13357747
Molecular FormulaC9H18
Molecular Weight126.24 g/mol
Exact Mass126.14
IUPAC Name2,2,4-trimethyl-3-methylidenepentane
SMILESC=C(C(C)C)C(C)(C)C
InChIInChI=1S/C9H18/c1-7(2)8(3)9(4,5)6/h7H,3H2,1-2,4-6H3
InChIKeyAZTXNNJFCXLFLJ-UHFFFAOYSA-N
XLogP3.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.24
LogP ≤ 53.24
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 2,2,4-trimethyl-3-methylidenepentane?
The IUPAC name of 2,2,4-trimethyl-3-methylidenepentane (CID 13357747) is 2,2,4-trimethyl-3-methylidenepentane.
What is the SMILES notation for 2,2,4-trimethyl-3-methylidenepentane?
The canonical SMILES for 2,2,4-trimethyl-3-methylidenepentane is C=C(C(C)C)C(C)(C)C.
What is the InChIKey of 2,2,4-trimethyl-3-methylidenepentane?
The InChIKey is AZTXNNJFCXLFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18/c1-7(2)8(3)9(4,5)6/h7H,3H2,1-2,4-6H3.
What are the key properties of 2,2,4-trimethyl-3-methylidenepentane?
2,2,4-trimethyl-3-methylidenepentane has a molecular weight of 126.24 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-3-methylidenepentane is sourced from PubChem (CID 13357747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).