4-(4-methylpentyl)-1-oxaspiro[2.5]oct-4-en-6-one

C13H20O2 — CID 19034353

IUPAC4-(4-methylpentyl)-1-oxaspiro[2.5]oct-4-en-6-one
SMILESCC(C)CCCC1=CC(=O)CCC12CO2
InChIInChI=1S/C13H20O2/c1-10(2)4-3-5-11-8-12(14)6-7-13(11)9-15-13/h8,10H,3-7,9H2,1-2H3
InChIKeyCFHTVQQAGJVAJW-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.87
Rot. Bonds4

About 4-(4-methylpentyl)-1-oxaspiro[2.5]oct-4-en-6-one

4-(4-methylpentyl)-1-oxaspiro[2.5]oct-4-en-6-one (PubChem CID 19034353) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-(4-methylpentyl)-1-oxaspiro[2.5]oct-4-en-6-one.

Molecular Properties

Compound Name4-(4-methylpentyl)-1-oxaspiro[2.5]oct-4-en-6-one
PubChem CID19034353
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4-(4-methylpentyl)-1-oxaspiro[2.5]oct-4-en-6-one
SMILESCC(C)CCCC1=CC(=O)CCC12CO2
InChIInChI=1S/C13H20O2/c1-10(2)4-3-5-11-8-12(14)6-7-13(11)9-15-13/h8,10H,3-7,9H2,1-2H3
InChIKeyCFHTVQQAGJVAJW-UHFFFAOYSA-N
XLogP2.87
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpentyl)-1-oxaspiro[2.5]oct-4-en-6-one?
The IUPAC name of 4-(4-methylpentyl)-1-oxaspiro[2.5]oct-4-en-6-one (CID 19034353) is 4-(4-methylpentyl)-1-oxaspiro[2.5]oct-4-en-6-one.
What is the SMILES notation for 4-(4-methylpentyl)-1-oxaspiro[2.5]oct-4-en-6-one?
The canonical SMILES for 4-(4-methylpentyl)-1-oxaspiro[2.5]oct-4-en-6-one is CC(C)CCCC1=CC(=O)CCC12CO2.
What is the InChIKey of 4-(4-methylpentyl)-1-oxaspiro[2.5]oct-4-en-6-one?
The InChIKey is CFHTVQQAGJVAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-10(2)4-3-5-11-8-12(14)6-7-13(11)9-15-13/h8,10H,3-7,9H2,1-2H3.
What are the key properties of 4-(4-methylpentyl)-1-oxaspiro[2.5]oct-4-en-6-one?
4-(4-methylpentyl)-1-oxaspiro[2.5]oct-4-en-6-one has a molecular weight of 208.30 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpentyl)-1-oxaspiro[2.5]oct-4-en-6-one is sourced from PubChem (CID 19034353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).