5,6-dimethoxy-6-methyl-2-pentyloxan-3-one

C13H24O4 — CID 11042980

IUPAC5,6-dimethoxy-6-methyl-2-pentyloxan-3-one
SMILESCCCCCC1OC(C)(OC)C(OC)CC1=O
InChIInChI=1S/C13H24O4/c1-5-6-7-8-11-10(14)9-12(15-3)13(2,16-4)17-11/h11-12H,5-9H2,1-4H3
InChIKeyRSRWLTQCWXSFSC-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.30
Rot. Bonds6

About 5,6-dimethoxy-6-methyl-2-pentyloxan-3-one

5,6-dimethoxy-6-methyl-2-pentyloxan-3-one (PubChem CID 11042980) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 5,6-dimethoxy-6-methyl-2-pentyloxan-3-one.

Molecular Properties

Compound Name5,6-dimethoxy-6-methyl-2-pentyloxan-3-one
PubChem CID11042980
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name5,6-dimethoxy-6-methyl-2-pentyloxan-3-one
SMILESCCCCCC1OC(C)(OC)C(OC)CC1=O
InChIInChI=1S/C13H24O4/c1-5-6-7-8-11-10(14)9-12(15-3)13(2,16-4)17-11/h11-12H,5-9H2,1-4H3
InChIKeyRSRWLTQCWXSFSC-UHFFFAOYSA-N
XLogP2.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5,6-dimethoxy-6-methyl-2-pentyloxan-3-one?
The IUPAC name of 5,6-dimethoxy-6-methyl-2-pentyloxan-3-one (CID 11042980) is 5,6-dimethoxy-6-methyl-2-pentyloxan-3-one.
What is the SMILES notation for 5,6-dimethoxy-6-methyl-2-pentyloxan-3-one?
The canonical SMILES for 5,6-dimethoxy-6-methyl-2-pentyloxan-3-one is CCCCCC1OC(C)(OC)C(OC)CC1=O.
What is the InChIKey of 5,6-dimethoxy-6-methyl-2-pentyloxan-3-one?
The InChIKey is RSRWLTQCWXSFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-5-6-7-8-11-10(14)9-12(15-3)13(2,16-4)17-11/h11-12H,5-9H2,1-4H3.
What are the key properties of 5,6-dimethoxy-6-methyl-2-pentyloxan-3-one?
5,6-dimethoxy-6-methyl-2-pentyloxan-3-one has a molecular weight of 244.33 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-6-methyl-2-pentyloxan-3-one is sourced from PubChem (CID 11042980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).