1-(6-methyloxan-3-yl)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-1-one

C15H24O3 — CID 155468875

IUPAC1-(6-methyloxan-3-yl)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-1-one
SMILESCC1CCC(C(=O)CCC2CCC3OC3C2)CO1
InChIInChI=1S/C15H24O3/c1-10-2-5-12(9-17-10)13(16)6-3-11-4-7-14-15(8-11)18-14/h10-12,14-15H,2-9H2,1H3
InChIKeyITVFBUDBRLLDTK-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.72
Rot. Bonds4

About 1-(6-methyloxan-3-yl)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-1-one

1-(6-methyloxan-3-yl)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-1-one (PubChem CID 155468875) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 1-(6-methyloxan-3-yl)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(6-methyloxan-3-yl)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-1-one
PubChem CID155468875
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name1-(6-methyloxan-3-yl)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-1-one
SMILESCC1CCC(C(=O)CCC2CCC3OC3C2)CO1
InChIInChI=1S/C15H24O3/c1-10-2-5-12(9-17-10)13(16)6-3-11-4-7-14-15(8-11)18-14/h10-12,14-15H,2-9H2,1H3
InChIKeyITVFBUDBRLLDTK-UHFFFAOYSA-N
XLogP2.72
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-methyloxane-3-carboxylate
CID 129054969
1,2-bis(7-oxabicyclo[4.1.0]heptan-3-yl)ethanone
CID 54560266
ethyl 2-methylidene-4-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoate
CID 177481429
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 3-(7-oxabicyclo[4.1.0]heptan-3-yl)propanoate
CID 59936733
(3R)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 87620836
bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] hexanedioate
CID 142748785
CID 45052171
CID 45052171
CID 22630444
CID 22630444
hydroxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-oxosilane
CID 4166920
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate
CID 58654293
[4-[(2-methyloxane-4-carbonyl)oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 118214226
3-[2-[2-(2-methyloxan-4-yl)ethoxy]ethyl]-7-oxabicyclo[4.1.0]heptane
CID 129170875

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyloxan-3-yl)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-1-one?
The IUPAC name of 1-(6-methyloxan-3-yl)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-1-one (CID 155468875) is 1-(6-methyloxan-3-yl)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-1-one.
What is the SMILES notation for 1-(6-methyloxan-3-yl)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-1-one?
The canonical SMILES for 1-(6-methyloxan-3-yl)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-1-one is CC1CCC(C(=O)CCC2CCC3OC3C2)CO1.
What is the InChIKey of 1-(6-methyloxan-3-yl)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-1-one?
The InChIKey is ITVFBUDBRLLDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-10-2-5-12(9-17-10)13(16)6-3-11-4-7-14-15(8-11)18-14/h10-12,14-15H,2-9H2,1H3.
What are the key properties of 1-(6-methyloxan-3-yl)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-1-one?
1-(6-methyloxan-3-yl)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-1-one has a molecular weight of 252.35 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyloxan-3-yl)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-1-one is sourced from PubChem (CID 155468875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).