3-(3-oxobutoxymethyl)-1-propan-2-yloxyheptan-4-one

C15H28O4 — CID 57285717

IUPAC3-(3-oxobutoxymethyl)-1-propan-2-yloxyheptan-4-one
SMILESCCCC(=O)C(CCOC(C)C)COCCC(C)=O
InChIInChI=1S/C15H28O4/c1-5-6-15(17)14(8-10-19-12(2)3)11-18-9-7-13(4)16/h12,14H,5-11H2,1-4H3
InChIKeyNLHGWEQOHDUQRI-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.78
Rot. Bonds12

About 3-(3-oxobutoxymethyl)-1-propan-2-yloxyheptan-4-one

3-(3-oxobutoxymethyl)-1-propan-2-yloxyheptan-4-one (PubChem CID 57285717) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 3-(3-oxobutoxymethyl)-1-propan-2-yloxyheptan-4-one.

Molecular Properties

Compound Name3-(3-oxobutoxymethyl)-1-propan-2-yloxyheptan-4-one
PubChem CID57285717
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name3-(3-oxobutoxymethyl)-1-propan-2-yloxyheptan-4-one
SMILESCCCC(=O)C(CCOC(C)C)COCCC(C)=O
InChIInChI=1S/C15H28O4/c1-5-6-15(17)14(8-10-19-12(2)3)11-18-9-7-13(4)16/h12,14H,5-11H2,1-4H3
InChIKeyNLHGWEQOHDUQRI-UHFFFAOYSA-N
XLogP2.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.78
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 3-(3-oxobutoxymethyl)-1-propan-2-yloxyheptan-4-one?
The IUPAC name of 3-(3-oxobutoxymethyl)-1-propan-2-yloxyheptan-4-one (CID 57285717) is 3-(3-oxobutoxymethyl)-1-propan-2-yloxyheptan-4-one.
What is the SMILES notation for 3-(3-oxobutoxymethyl)-1-propan-2-yloxyheptan-4-one?
The canonical SMILES for 3-(3-oxobutoxymethyl)-1-propan-2-yloxyheptan-4-one is CCCC(=O)C(CCOC(C)C)COCCC(C)=O.
What is the InChIKey of 3-(3-oxobutoxymethyl)-1-propan-2-yloxyheptan-4-one?
The InChIKey is NLHGWEQOHDUQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-5-6-15(17)14(8-10-19-12(2)3)11-18-9-7-13(4)16/h12,14H,5-11H2,1-4H3.
What are the key properties of 3-(3-oxobutoxymethyl)-1-propan-2-yloxyheptan-4-one?
3-(3-oxobutoxymethyl)-1-propan-2-yloxyheptan-4-one has a molecular weight of 272.38 g/mol, XLogP of 2.78, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxobutoxymethyl)-1-propan-2-yloxyheptan-4-one is sourced from PubChem (CID 57285717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).