1-(2,2-dimethylpyran-3-yl)octan-1-one

C15H24O2 — CID 174926572

IUPAC1-(2,2-dimethylpyran-3-yl)octan-1-one
SMILESCCCCCCCC(=O)C1=CC=COC1(C)C
InChIInChI=1S/C15H24O2/c1-4-5-6-7-8-11-14(16)13-10-9-12-17-15(13,2)3/h9-10,12H,4-8,11H2,1-3H3
InChIKeyKRVIPSRFPGHZEW-UHFFFAOYSA-N
MW236.35 g/mol
LogP4.16
Rot. Bonds7

About 1-(2,2-dimethylpyran-3-yl)octan-1-one

1-(2,2-dimethylpyran-3-yl)octan-1-one (PubChem CID 174926572) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 1-(2,2-dimethylpyran-3-yl)octan-1-one.

Molecular Properties

Compound Name1-(2,2-dimethylpyran-3-yl)octan-1-one
PubChem CID174926572
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name1-(2,2-dimethylpyran-3-yl)octan-1-one
SMILESCCCCCCCC(=O)C1=CC=COC1(C)C
InChIInChI=1S/C15H24O2/c1-4-5-6-7-8-11-14(16)13-10-9-12-17-15(13,2)3/h9-10,12H,4-8,11H2,1-3H3
InChIKeyKRVIPSRFPGHZEW-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpyran-3-yl)octan-1-one?
The IUPAC name of 1-(2,2-dimethylpyran-3-yl)octan-1-one (CID 174926572) is 1-(2,2-dimethylpyran-3-yl)octan-1-one.
What is the SMILES notation for 1-(2,2-dimethylpyran-3-yl)octan-1-one?
The canonical SMILES for 1-(2,2-dimethylpyran-3-yl)octan-1-one is CCCCCCCC(=O)C1=CC=COC1(C)C.
What is the InChIKey of 1-(2,2-dimethylpyran-3-yl)octan-1-one?
The InChIKey is KRVIPSRFPGHZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-4-5-6-7-8-11-14(16)13-10-9-12-17-15(13,2)3/h9-10,12H,4-8,11H2,1-3H3.
What are the key properties of 1-(2,2-dimethylpyran-3-yl)octan-1-one?
1-(2,2-dimethylpyran-3-yl)octan-1-one has a molecular weight of 236.35 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpyran-3-yl)octan-1-one is sourced from PubChem (CID 174926572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).