6-methyl-6-pentyloxan-2-one

C11H20O2 — CID 23093369

IUPAC6-methyl-6-pentyloxan-2-one
SMILESCCCCCC1(C)CCCC(=O)O1
InChIInChI=1S/C11H20O2/c1-3-4-5-8-11(2)9-6-7-10(12)13-11/h3-9H2,1-2H3
InChIKeyWCMVKHVJODVJSI-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.05
Rot. Bonds4

About 6-methyl-6-pentyloxan-2-one

6-methyl-6-pentyloxan-2-one (PubChem CID 23093369) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 6-methyl-6-pentyloxan-2-one.

Molecular Properties

Compound Name6-methyl-6-pentyloxan-2-one
PubChem CID23093369
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name6-methyl-6-pentyloxan-2-one
SMILESCCCCCC1(C)CCCC(=O)O1
InChIInChI=1S/C11H20O2/c1-3-4-5-8-11(2)9-6-7-10(12)13-11/h3-9H2,1-2H3
InChIKeyWCMVKHVJODVJSI-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.05
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 6-methyl-6-pentyloxan-2-one?
The IUPAC name of 6-methyl-6-pentyloxan-2-one (CID 23093369) is 6-methyl-6-pentyloxan-2-one.
What is the SMILES notation for 6-methyl-6-pentyloxan-2-one?
The canonical SMILES for 6-methyl-6-pentyloxan-2-one is CCCCCC1(C)CCCC(=O)O1.
What is the InChIKey of 6-methyl-6-pentyloxan-2-one?
The InChIKey is WCMVKHVJODVJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-4-5-8-11(2)9-6-7-10(12)13-11/h3-9H2,1-2H3.
What are the key properties of 6-methyl-6-pentyloxan-2-one?
6-methyl-6-pentyloxan-2-one has a molecular weight of 184.28 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-pentyloxan-2-one is sourced from PubChem (CID 23093369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).