5-methyl-1-propoxyhexan-2-one

C10H20O2 — CID 62621577

IUPAC5-methyl-1-propoxyhexan-2-one
SMILESCCCOCC(=O)CCC(C)C
InChIInChI=1S/C10H20O2/c1-4-7-12-8-10(11)6-5-9(2)3/h9H,4-8H2,1-3H3
InChIKeyRVXWOSQUWYAGFB-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.42
Rot. Bonds7

About 5-methyl-1-propoxyhexan-2-one

5-methyl-1-propoxyhexan-2-one (PubChem CID 62621577) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 5-methyl-1-propoxyhexan-2-one.

Molecular Properties

Compound Name5-methyl-1-propoxyhexan-2-one
PubChem CID62621577
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name5-methyl-1-propoxyhexan-2-one
SMILESCCCOCC(=O)CCC(C)C
InChIInChI=1S/C10H20O2/c1-4-7-12-8-10(11)6-5-9(2)3/h9H,4-8H2,1-3H3
InChIKeyRVXWOSQUWYAGFB-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.42
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 5-methyl-1-propoxyhexan-2-one?
The IUPAC name of 5-methyl-1-propoxyhexan-2-one (CID 62621577) is 5-methyl-1-propoxyhexan-2-one.
What is the SMILES notation for 5-methyl-1-propoxyhexan-2-one?
The canonical SMILES for 5-methyl-1-propoxyhexan-2-one is CCCOCC(=O)CCC(C)C.
What is the InChIKey of 5-methyl-1-propoxyhexan-2-one?
The InChIKey is RVXWOSQUWYAGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-4-7-12-8-10(11)6-5-9(2)3/h9H,4-8H2,1-3H3.
What are the key properties of 5-methyl-1-propoxyhexan-2-one?
5-methyl-1-propoxyhexan-2-one has a molecular weight of 172.27 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-propoxyhexan-2-one is sourced from PubChem (CID 62621577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).