2-heptyl-5-methyl-1-oxaspiro[2.2]pentane

C12H22O — CID 21202911

IUPAC2-heptyl-5-methyl-1-oxaspiro[2.2]pentane
SMILESCCCCCCCC1OC12CC2C
InChIInChI=1S/C12H22O/c1-3-4-5-6-7-8-11-12(13-11)9-10(12)2/h10-11H,3-9H2,1-2H3
InChIKeyMLLSOMOJJPKKQR-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.52
Rot. Bonds6

About 2-heptyl-5-methyl-1-oxaspiro[2.2]pentane

2-heptyl-5-methyl-1-oxaspiro[2.2]pentane (PubChem CID 21202911) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 2-heptyl-5-methyl-1-oxaspiro[2.2]pentane.

Molecular Properties

Compound Name2-heptyl-5-methyl-1-oxaspiro[2.2]pentane
PubChem CID21202911
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name2-heptyl-5-methyl-1-oxaspiro[2.2]pentane
SMILESCCCCCCCC1OC12CC2C
InChIInChI=1S/C12H22O/c1-3-4-5-6-7-8-11-12(13-11)9-10(12)2/h10-11H,3-9H2,1-2H3
InChIKeyMLLSOMOJJPKKQR-UHFFFAOYSA-N
XLogP3.52
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-heptyl-5-methyl-1-oxaspiro[2.2]pentane?
The IUPAC name of 2-heptyl-5-methyl-1-oxaspiro[2.2]pentane (CID 21202911) is 2-heptyl-5-methyl-1-oxaspiro[2.2]pentane.
What is the SMILES notation for 2-heptyl-5-methyl-1-oxaspiro[2.2]pentane?
The canonical SMILES for 2-heptyl-5-methyl-1-oxaspiro[2.2]pentane is CCCCCCCC1OC12CC2C.
What is the InChIKey of 2-heptyl-5-methyl-1-oxaspiro[2.2]pentane?
The InChIKey is MLLSOMOJJPKKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-3-4-5-6-7-8-11-12(13-11)9-10(12)2/h10-11H,3-9H2,1-2H3.
What are the key properties of 2-heptyl-5-methyl-1-oxaspiro[2.2]pentane?
2-heptyl-5-methyl-1-oxaspiro[2.2]pentane has a molecular weight of 182.31 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-5-methyl-1-oxaspiro[2.2]pentane is sourced from PubChem (CID 21202911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).