1-(oxan-4-yl)-3-propylhexan-2-one

C14H26O2 — CID 114969192

IUPAC1-(oxan-4-yl)-3-propylhexan-2-one
SMILESCCCC(CCC)C(=O)CC1CCOCC1
InChIInChI=1S/C14H26O2/c1-3-5-13(6-4-2)14(15)11-12-7-9-16-10-8-12/h12-13H,3-11H2,1-2H3
InChIKeyJYNKBJOVRHHXQO-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.59
Rot. Bonds7

About 1-(oxan-4-yl)-3-propylhexan-2-one

1-(oxan-4-yl)-3-propylhexan-2-one (PubChem CID 114969192) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-(oxan-4-yl)-3-propylhexan-2-one.

Molecular Properties

Compound Name1-(oxan-4-yl)-3-propylhexan-2-one
PubChem CID114969192
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name1-(oxan-4-yl)-3-propylhexan-2-one
SMILESCCCC(CCC)C(=O)CC1CCOCC1
InChIInChI=1S/C14H26O2/c1-3-5-13(6-4-2)14(15)11-12-7-9-16-10-8-12/h12-13H,3-11H2,1-2H3
InChIKeyJYNKBJOVRHHXQO-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-3-propylhexan-2-one?
The IUPAC name of 1-(oxan-4-yl)-3-propylhexan-2-one (CID 114969192) is 1-(oxan-4-yl)-3-propylhexan-2-one.
What is the SMILES notation for 1-(oxan-4-yl)-3-propylhexan-2-one?
The canonical SMILES for 1-(oxan-4-yl)-3-propylhexan-2-one is CCCC(CCC)C(=O)CC1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)-3-propylhexan-2-one?
The InChIKey is JYNKBJOVRHHXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-3-5-13(6-4-2)14(15)11-12-7-9-16-10-8-12/h12-13H,3-11H2,1-2H3.
What are the key properties of 1-(oxan-4-yl)-3-propylhexan-2-one?
1-(oxan-4-yl)-3-propylhexan-2-one has a molecular weight of 226.36 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-3-propylhexan-2-one is sourced from PubChem (CID 114969192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).