2,2-dimethyl-5-[(2-methylcyclopropyl)methyl]oct-7-en-4-one

C15H26O — CID 59143593

IUPAC2,2-dimethyl-5-[(2-methylcyclopropyl)methyl]oct-7-en-4-one
SMILESC=CCC(CC1CC1C)C(=O)CC(C)(C)C
InChIInChI=1S/C15H26O/c1-6-7-12(9-13-8-11(13)2)14(16)10-15(3,4)5/h6,11-13H,1,7-10H2,2-5H3
InChIKeyBQCDREDZEURZJK-UHFFFAOYSA-N
MW222.37 g/mol
LogP4.23
Rot. Bonds6

About 2,2-dimethyl-5-[(2-methylcyclopropyl)methyl]oct-7-en-4-one

2,2-dimethyl-5-[(2-methylcyclopropyl)methyl]oct-7-en-4-one (PubChem CID 59143593) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(2-methylcyclopropyl)methyl]oct-7-en-4-one.

Molecular Properties

Compound Name2,2-dimethyl-5-[(2-methylcyclopropyl)methyl]oct-7-en-4-one
PubChem CID59143593
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name2,2-dimethyl-5-[(2-methylcyclopropyl)methyl]oct-7-en-4-one
SMILESC=CCC(CC1CC1C)C(=O)CC(C)(C)C
InChIInChI=1S/C15H26O/c1-6-7-12(9-13-8-11(13)2)14(16)10-15(3,4)5/h6,11-13H,1,7-10H2,2-5H3
InChIKeyBQCDREDZEURZJK-UHFFFAOYSA-N
XLogP4.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-dimethyl-5-[(2-methylcyclopropyl)methyl]oct-7-en-4-one?
The IUPAC name of 2,2-dimethyl-5-[(2-methylcyclopropyl)methyl]oct-7-en-4-one (CID 59143593) is 2,2-dimethyl-5-[(2-methylcyclopropyl)methyl]oct-7-en-4-one.
What is the SMILES notation for 2,2-dimethyl-5-[(2-methylcyclopropyl)methyl]oct-7-en-4-one?
The canonical SMILES for 2,2-dimethyl-5-[(2-methylcyclopropyl)methyl]oct-7-en-4-one is C=CCC(CC1CC1C)C(=O)CC(C)(C)C.
What is the InChIKey of 2,2-dimethyl-5-[(2-methylcyclopropyl)methyl]oct-7-en-4-one?
The InChIKey is BQCDREDZEURZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O/c1-6-7-12(9-13-8-11(13)2)14(16)10-15(3,4)5/h6,11-13H,1,7-10H2,2-5H3.
What are the key properties of 2,2-dimethyl-5-[(2-methylcyclopropyl)methyl]oct-7-en-4-one?
2,2-dimethyl-5-[(2-methylcyclopropyl)methyl]oct-7-en-4-one has a molecular weight of 222.37 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(2-methylcyclopropyl)methyl]oct-7-en-4-one is sourced from PubChem (CID 59143593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).